LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -7759.9552 0 -7694.5435 2916.7256 23953.88 1000 255.95637 -7694.6313 0 -7628.4945 -4157.0838 24191.769 Loop time of 164.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.758 hours/ns, 6.071 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.07 | 162.07 | 162.07 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5957 | 0.5957 | 0.5957 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6435 | 1.6435 | 1.6435 | 0.0 | 1.00 Other | | 0.4213 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339741 ave 339741 max 339741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339741 Ave neighs/atom = 169.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 255.95637 -7694.6313 0 -7628.4945 -4157.0838 24191.769 2000 253.5751 -7692.2296 0 -7626.708 894.00874 24124.063 Loop time of 166.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.240 hours/ns, 6.007 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.07 | 164.07 | 164.07 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58379 | 0.58379 | 0.58379 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4568 | 1.4568 | 1.4568 | 0.0 | 0.88 Other | | 0.3511 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306937 ave 306937 max 306937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306937 Ave neighs/atom = 153.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 253.5751 -7692.2296 0 -7626.708 894.00874 24124.063 3000 253.61123 -7695.9059 0 -7630.375 -149.36066 24131.472 Loop time of 165.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.961 hours/ns, 6.044 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.01 | 163.01 | 163.01 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67308 | 0.67308 | 0.67308 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.6932 | 1.6932 | 1.6932 | 0.0 | 1.02 Other | | 0.08644 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310204 ave 310204 max 310204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310204 Ave neighs/atom = 155.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 253.61123 -7695.9059 0 -7630.375 -149.36066 24131.472 4000 255.88659 -7692.5607 0 -7626.4419 -902.59246 24151.347 Loop time of 163.647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.457 hours/ns, 6.111 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.82 | 161.82 | 161.82 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45365 | 0.45365 | 0.45365 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0683 | 1.0683 | 1.0683 | 0.0 | 0.65 Other | | 0.3057 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309285 ave 309285 max 309285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309285 Ave neighs/atom = 154.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 255.88659 -7692.5607 0 -7626.4419 -902.59246 24151.347 5000 243.50299 -7693.4142 0 -7630.4952 1284.7401 24113.75 Loop time of 161.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.862 hours/ns, 6.192 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.72 | 158.72 | 158.72 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8466 | 0.8466 | 0.8466 | 0.0 | 0.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5051 | 1.5051 | 1.5051 | 0.0 | 0.93 Other | | 0.4361 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307674 ave 307674 max 307674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307674 Ave neighs/atom = 153.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.485818699602, Press = -1027.15244181781 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 243.50299 -7693.4142 0 -7630.4952 1284.7401 24113.75 6000 257.47925 -7694.6867 0 -7628.1564 -1148.6165 24150.375 Loop time of 166.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.518 ns/day, 46.314 hours/ns, 5.998 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.99 | 163.99 | 163.99 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39153 | 0.39153 | 0.39153 | 0.0 | 0.23 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 2.1004 | 2.1004 | 2.1004 | 0.0 | 1.26 Other | | 0.2455 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310298 ave 310298 max 310298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310298 Ave neighs/atom = 155.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906786671103, Press = -35.1323319131833 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 257.47925 -7694.6867 0 -7628.1564 -1148.6165 24150.375 7000 266.50105 -7694.1061 0 -7625.2446 1013.874 24122.074 Loop time of 168.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.747 hours/ns, 5.942 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.02 | 166.02 | 166.02 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57911 | 0.57911 | 0.57911 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2478 | 1.2478 | 1.2478 | 0.0 | 0.74 Other | | 0.4408 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308396 ave 308396 max 308396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308396 Ave neighs/atom = 154.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.778975500809, Press = -32.5975497201557 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 266.50105 -7694.1061 0 -7625.2446 1013.874 24122.074 8000 251.75429 -7694.9934 0 -7629.9423 -1193.9518 24149.759 Loop time of 162.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.531 ns/day, 45.226 hours/ns, 6.142 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.78 | 159.78 | 159.78 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74184 | 0.74184 | 0.74184 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.7664 | 1.7664 | 1.7664 | 0.0 | 1.08 Other | | 0.5261 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308955 ave 308955 max 308955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308955 Ave neighs/atom = 154.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.79225252534, Press 11.9153385009135 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 274.87141 -7688.9079 0 -7617.8836 -382.24795 24156.051 9000 277.77533 -7688.5002 0 -7616.7256 665.85903 24142.158 Loop time of 166.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.241 hours/ns, 6.007 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.66 | 163.66 | 163.66 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88957 | 0.88957 | 0.88957 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5651 | 1.5651 | 1.5651 | 0.0 | 0.94 Other | | 0.3547 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307492 ave 307492 max 307492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307492 Ave neighs/atom = 153.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.532675291821, Press = 7.09663658316601 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 277.77533 -7688.5002 0 -7616.7256 665.85903 24142.158 10000 267.15333 -7687.9511 0 -7618.9211 1029.8728 24135.884 Loop time of 167.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.495 hours/ns, 5.974 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.8 | 164.8 | 164.8 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86288 | 0.86288 | 0.86288 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.4805 | 1.4805 | 1.4805 | 0.0 | 0.88 Other | | 0.2409 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308189 ave 308189 max 308189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308189 Ave neighs/atom = 154.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.729930482799, Press = 11.6468938174603 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 267.15333 -7687.9511 0 -7618.9211 1029.8728 24135.884 11000 273.58747 -7688.8716 0 -7618.1791 -484.49178 24157.695 Loop time of 165.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.942 hours/ns, 6.046 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.16 | 162.16 | 162.16 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64091 | 0.64091 | 0.64091 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.0154 | 2.0154 | 2.0154 | 0.0 | 1.22 Other | | 0.5786 | | | 0.35 Nlocal: 2000 avee 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306116 ave 306116 max 306116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306116 Ave neighs/atom = 153.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.656787109359, Press = -1.89227309200219 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 308.65537 -7683.6705 0 -7603.9167 535.36474 24159.656 12000 291.96986 -7683.9044 0 -7608.462 1648.8783 24138.893 Loop time of 163.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.552 hours/ns, 6.098 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.36 | 161.36 | 161.36 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76091 | 0.76091 | 0.76091 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5252 | 1.5252 | 1.5252 | 0.0 | 0.93 Other | | 0.347 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307285 ave 307285 max 307285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307285 Ave neighs/atom = 153.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.933343783751, Press = 3.48922503082595 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 291.96986 -7683.9044 0 -7608.462 1648.8783 24138.893 13000 294.16076 -7681.9991 0 -7605.9906 1306.9586 24150.436 Loop time of 160.912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.698 hours/ns, 6.215 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.39 | 158.39 | 158.39 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41516 | 0.41516 | 0.41516 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7086 | 1.7086 | 1.7086 | 0.0 | 1.06 Other | | 0.3961 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307847 ave 307847 max 307847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307847 Ave neighs/atom = 153.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.98134346163, Press = 6.67658012770463 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 294.16076 -7681.9991 0 -7605.9906 1306.9586 24150.436 14000 289.16116 -7684.5037 0 -7609.7871 1049.8286 24145.152 Loop time of 157.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.827 hours/ns, 6.338 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.01 | 155.01 | 155.01 | 0.0 | 98 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72508 | 0.72508 | 0.72508 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1056 | 2.1056 | 2.1056 | 0.0 | 1.30 Other | | 0.5876 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309231 ave 309231 max 309231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309231 Ave neighs/atom = 154.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.229159391914, Press = -12.0325717135754 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.33611 -7693.0093 0 -7628.0663 1648.7246 24111.376 15000 244.1305 -7693.9488 0 -7630.8677 -742.17041 24142.884 Loop time of 159.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.249 hours/ns, 6.278 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.6 | 156.6 | 156.6 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70091 | 0.70091 | 0.70091 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.3142 | 1.3142 | 1.3142 | 0.0 | 0.82 Other | | 0.6809 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309769 ave 309769 max 309769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309769 Ave neighs/atom = 154.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.141501403265, Press = -3.4656064996516 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 244.1305 -7693.9488 0 -7630.8677 -742.17041 24142.884 16000 248.57339 -7692.4063 0 -7628.1771 969.96566 24122.401 Loop time of 159.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.541 ns/day, 44.326 hours/ns, 6.267 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.76 | 152.76 | 152.76 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34686 | 0.34686 | 0.34686 | 0.0 | 0.22 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 4.7776 | 4.7776 | 4.7776 | 0.0 | 2.99 Other | | 1.686 | | | 1.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309558 ave 309558 max 309558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309558 Ave neighs/atom = 154.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.09302828807, Press = -6.3176700756883 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 248.57339 -7692.4063 0 -7628.1771 969.96566 24122.401 17000 251.38647 -7695.1242 0 -7630.1682 -810.3639 24141.341 Loop time of 159.618 on 1 procs for 1000 steps wi0 atoms Performance: 0.559 ns/day, 42.923 hours/ns, 6.472 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.48 | 151.48 | 151.48 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85461 | 0.85461 | 0.85461 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.792 | 1.792 | 1.792 | 0.0 | 1.16 Other | | 0.3982 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307847 ave 307847 max 307847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307847 Ave neighs/atom = 153.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94450283499, Press = 7.32411077620536 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 274.59178 -7688.0654 0 -7617.1133 1381.7902 24130.593 18000 268.1949 -7687.9854 0 -7618.6863 -2203.9683 24181.975 Loop time of 157.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.848 hours/ns, 6.335 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.05 | 155.05 | 155.05 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0382 | 1.0382 | 1.0382 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4152 | 1.4152 | 1.4152 | 0.0 | 0.90 Other | | 0.3502 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308815 ave 308815 max 308815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308815 Ave neighs/atom = 154.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989322808777, Press = 5.9667405076337 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 268.1949 -7687.9854 0 -7618.6863 -2203.9683 24181.975 19000 281.47978 -7688.0227 0 -7615.2909 -899.14471 24165.304 Loop time of 156.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.466 hours/ns, 6.391 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.16 | 154.16 | 154.16 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23236 | 0.23236 | 0.23236 | 0.0 | 0.15 Output | 0.069411 | 0.069411 | 0.069411 | 0.0 | 0.04 Modify | 1.6593 | 1.6593 | 1.6593 | 0.0 | 1.06 Other | | 0.3548 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306821 ave 306821 max 306821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306821 Ave neighs/atom = 153.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.102195683598, Press = -2.00868344019935 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank mPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 258.64885 -7692.6068 0 -7625.7743 -376.76069 24142.664 20000 248.88099 -7694.3627 0 -7630.0541 208.83628 24129.364 Loop time of 149.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.450 hours/ns, 6.701 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.29 | 145.29 | 145.29 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46531 | 0.46531 | 0.46531 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.3632 | 2.3632 | 2.3632 | 0.0 | 1.58 Other | | 1.101 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308838 ave 308838 max 308838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308838 Ave neighs/atom = 154.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.099059436215, Press = 0.659796811377554 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 248.88099 -7694.3627 0 -7630.0541 208.83628 24129.364 21000 263.08002 -7694.4028 0 -7626.4253 692.48267 24123.733 Loop time of 152.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.407 hours/ns, 6.550 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.72 | 145.72 | 145.72 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4577 | 0.4577 | 0.4577 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 6.2091 | 6.2091 | 6.2091 | 0.0 | 4.07 Other | | 0.2814 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309276 ave 309276 max 309276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309276 Ave neighs/atom = 154.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158300516723, Press = -7.66046983532777 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 263.08002 -7694.4028 0 -7626.4253 692.48267 24123.733 22000 248.21963 -7693.1228 0 -7628.9851 -669.80536 24144.667 Loop time of 147.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.032 hours/ns, 6.770 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.66 | 144.66 | 144.66 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42564 | 0.42564 | 0.42564 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.296 | 2.296 | 2.296 | 0.0 | 1.55 Other | | 0.3309 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 06836 ave 306836 max 306836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306836 Ave neighs/atom = 153.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.106139417231, Press = 4.10675355734829 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 297.38403 -7686.0408 0 -7609.1995 -759.91761 24170.027 23000 301.6825 -7682.7532 0 -7604.8012 -556.53203 24176.37 Loop time of 138.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.498 hours/ns, 7.215 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.11 | 136.11 | 136.11 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56212 | 0.56212 | 0.56212 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5653 | 1.5653 | 1.5653 | 0.0 | 1.13 Other | | 0.3552 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306609 ave 306609 max 306609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306609 Ave neighs/atom = 153.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.110989286255, Press = 3.24869695545987 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 301.6825 -7682.7532 0 -7604.8012 -556.53203 24176.37 24000 292.95356 -7684.5734 0 -7608.8769 -695.77932 24174.848 Loop time of 137.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.308 hours/ns, 7.251 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.54 | 135.54 | 135.54 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74182 | 0.74182 | 0.74182 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1129 | 1.1129 | 1.1129 | 0.0 | 0.81 Other | | 0.5193 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306411 ave 306411 max 306411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306411 Ave neighs/atom = 153.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.212932971114, Press = 2.9140795399328 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 292.95356 -7684.5734 0 -7608.8769 -695.77932 24174.848 25000 304.15099 -7680.942 0 -7602.3521 804.59053 24163.024 Loop time of 136.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.986 hours/ns, 7.313 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.04 | 135.04 | 135.04 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35103 | 0.35103 | 0.35103 | 0.0 | 0.26 Outpu 0.0 | 0.58 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3645 | 1.3645 | 1.3645 | 0.0 | 0.99 Other | | 0.2857 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309246 ave 309246 max 309246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309246 Ave neighs/atom = 154.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152227754394, Press = -3.61185274463225 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.17827 -7695.314 0 -7630.1534 598.06978 24121.17 26000 252.18176 -7692.9923 0 -7627.8308 -422.13106 24143.079 Loop time of 143.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.807 hours/ns, 6.978 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.25 | 140.25 | 140.25 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79027 | 0.79027 | 0.79027 | 0.0 | 0.55 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.988 | 1.988 | 1.988 | 0.0 | 1.39 Other | | 0.2777 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310051 ave 310051 max 310051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310051 Ave neighs/atom = 155.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.075879798095, Press = -3.03956661514151 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 252.18176 -7692.9923 0 -7627.8308 -422.13106 24143.079 27000 247.86334 -7696.7354 0 -7632.6898 259.69417 24123.385 Loop time of 133.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.976 hours/ns, 7.512 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.44 | 131.44 | 131.44 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30556 | 0.30556 | 0.30556 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3465 | 1.3465 | 1.3465 | 0.0 | 1.01 Other | | 0.02066 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308384 ave 308384 max 308384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308384 Ave neighs/atom = 154.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.016427040701, Press = -2.80664496814825 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 247.86334 -7696.7354 0 -7632.6898 259.69417 24123.385 28000 250.6408 -7692.8472 0 -7628.0839 -358.85397 24142.462 Loop time of 136.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.635 ns/day, 37.798 hours/ns, 7.349 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.66 | 133.66 | 133.66 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76009 | 0.76009 | 0.76009 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3703 | 1.3703 | 1.3703 | 0.0 | 1.01 Other | | 0.2822 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309289 ave 309289 max 309289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309289 Ave neighs/atom = 154.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915352694857, Press = -2.93180764416568 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 250.6408 -7692.8472 0 -7628.0839 -358.85397 24142.462 29000 250.34542 -7693.6731 0 -7628.9861 1306.6383 24115.88 Loop time of 131.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.531 hours/ns, 7.604 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.22 | 129.22 | 129.22 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55842 | 0.55842 | 0.55842 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2457 | 1.2457 | 1.2457 | 0.0 | 0.95 Other | | 0.4818 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034 ave 6034 max 6034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308739 ave 308739 max 308739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308739 Ave neighs/atom = 154.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965538204531, Press = -2.37603101793659 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 250.34542 -7693.6731 0 -7628.9861 1306.6383 24115.88 30000 251.36747 -7692.959 0 -7628.0079 -2783.4269 24175.594 Loop time of 129.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.999 hours/ns, 7.716 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.85 | 122.85 | 122.85 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7982 | 1.7982 | 1.7982 | 0.0 | 1.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 4.6315 | 4.6315 | 4.6315 | 0.0 | 3.57 Other | | 0.3211 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309318 ave 309318 max 309318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309318 Ave neighs/atom = 154.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963379744466, Press = -3.75509633231782 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 251.36747 -7692.959 0 -7628.0079 -2783.4269 24175.594 31000 255.12944 -7692.4948 0 -7626.5716 2230.1988 24105.181 Loop time of 121.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.714 ns/day, 33.612 hours/ns, 8.264 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.31 | 119.31 | 119.31 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32409 | 0.32409 | 0.32409 | 0.0 | 0.27 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.98504 | 0.98504 | 0.98504 | 0.0 | 0.81 Other | | 0.3829 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003 ave 6003 max 6003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307547 ave 307547 max 307547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307547 Ave neighs/atom = 153.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952923813849, Press = -0.532238013699935 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 255.12944 -7692.4948 0 -7626.5716 2230.1988 24105.181 32000 248.29504 -7693.0868 0 -7628.9296 -543.13876 24142.276 Loop time of 124.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.694 ns/day, 34.563 hours/ns, 8.037 timesteps/s 44.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.09 | 123.09 | 123.09 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38196 | 0.38196 | 0.38196 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.93747 | 0.93747 | 0.93747 | 0.0 | 0.75 Other | | 0.02054 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6174 ave 6174 max 6174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310055 ave 310055 max 310055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310055 Ave neighs/atom = 155.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021234109992, Press = -3.23907685719717 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 248.29504 -7693.0868 0 -7628.9296 -543.13876 24142.276 33000 261.09828 -7691.4406 0 -7623.9751 -466.03108 24147.019 Loop time of 123.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.403 hours/ns, 8.074 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.36 | 121.36 | 121.36 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6348 | 0.6348 | 0.6348 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5572 | 1.5572 | 1.5572 | 0.0 | 1.26 Other | | 0.3028 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308611 ave 308611 max 308611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308611 Ave neighs/atom = 154.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.063067145884, Press = -1.7709313988269 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 261.09828 -7691.4406 0 -7623.9751 -466.03108 24147.019 34000 254.60393 -7695.6154 0 -7629.828 515.38372 24121.148 Loop time of 123.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.350 hours/ns, 8.087 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.76 | 121.76 | 121.76 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49331 | 0.49331 | 0.49331 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3084 | 1.3084 | 1.3084 | 0.0 | 1.06 Other | | 0.1022 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307923 ave 307923 max 307923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307923 Ave neighs/atom = 153.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106525548397, Press = -1.98954886081836 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 254.60393 -7695.6154 0 -7629.828 515.38372 24121.148 35000 251.03052 -7692.1011 0 -7627.2371 -623.45161 24146.166 Loop time of 121.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.711 ns/day, 33.754 hours/ns, 8.230 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.88 | 119.88 | 119.88 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54264 | 0.54264 | 0.54264 | 0.0 | 0.45 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.91852 | 0.91852 | 0.91852 | 0.0 | 0.76 Other | | 0.1753 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310450 ave 310450 max 310450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310450 Ave neighs/atom = 155.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129116532053, Press = -2.69479618652398 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 251.03052 -7692.1011 0 -7627.2371 -623.45161 24146.166 36000 252.64326 -7694.1278 0 -7628.8471 -64.08524 24134.056 Loop time of 122.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.703 ns/day, 34.160 hours/ns, 8.132 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.28 | 121.28 | 121.28 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.516 | 0.516 | 0.516 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.94315 | 0.94315 | 0.94315 | 0.0 | 0.77 Other | | 0.2372 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308883 ave 308883 max 308883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308883 Ave neighs/atom = 154.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.118912890938, Press = -1.10320075570814 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.64326 -7694.1278 0 -7628.8471 -64.08524 24134.056 37000 249.13789 -7693.6094 0 -7629.2344 688.58626 24122.566 Loop time of 124.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.694 ns/day, 34.597 hours/ns, 8.029 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.33 | 122.33 | 122.33 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5961 | 0.5961 | 0.5961 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3362 | 1.3362 | 1.3362 | 0.0 | 1.07 Other | | 0.2859 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308873 ave 308873 max 308873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308873 Ave neighs/atom = 154.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125714087369, Press = -2.22199946125435 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 249.13789 -7693.6094 0 -7629.2344 688.58626 24122.566 38000 259.52873 -7693.4167 0 -7626.3568 -759.91243 24146.761 Loop time of 154.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.824 hours/ns, 6.486 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.33 | 151.33 | 151.33 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0897 | 1.0897 | 1.0897 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.5902 | 1.5902 | 1.5902 | 0.0 | 1.03 Other | | 0.1552 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310002 ave 310002 max 310002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310002 Ave neighs/atom = 155.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.138344363067, Press = -1.94363502611289 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 259.52873 -7693.4167 0 -7626.3568 -759.91243 24146.761 39000 247.66201 -7694.0195 0 -7630.0259 828.96648 24121.782 Loop time of 146.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.588 ns/day, 40.790 hours/ns, 6.810 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.21 | 142.21 | 142.21 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74581 | 0.74581 | 0.74581 | 0.0 | 0.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 1.6738 | 1.6738 | 1.6738 | 0.0 | 1.14 Other | | 2.217 | | | 1.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308510 ave 308510 max 308510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308510 Ave neighs/atom = 154.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.113626311871, Press = -2.51143720495842 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 247.66201 -7694.0195 0 -7630.0259 828.96648 24121.782 40000 259.09554 -7693.7115 0 -7626.7635 -1232.0446 24154.718 Loop time of 148.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.317 hours/ns, 6.723 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.95 | 146.95 | 146.95 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74273 | 0.74273 | 0.74273 | 0.0 | 0.50 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.0243 | 1.0243 | 1.0243 | 0.0 | 0.69 Other | | 0.01993 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309512 ave 309512 max 309512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309512 Ave neighs/atom = 154.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096984556053, Press = -1.64274646798627 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 259.09554 -7693.7115 0 -7626.7635 -1232.0446 24154.718 41000 247.15432 -7692.8741 0 -7629.0116 1910.4153 24106.184 Loop time of 146.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.591 ns/day, 40.623 hours/ns, 6.838 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.23 | 144.23 | 144.23 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63133 | 0.63133 | 0.63133 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1924 | 1.1924 | 1.1924 | 0.0 | 0.82 Other | | 0.1913 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307419 ave 307419 max 307419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307419 Ave neighs/atom = 153.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.123257511489, Press = -2.9493499110297 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 247.15432 -7692.8741 0 -7629.0116 1910.4153 24106.184 42000 252.30625 -7692.965 0 -7627.7713 -2557.6804 24173.515 Loop time of 148.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.137 hours/ns, 6.752 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.58 | 145.58 | 145.58 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78697 | 0.78697 | 0.78697 | 0.0 | 0.53 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.4129 | 1.4129 | 1.4129 | 0.0 | 0.95 Other | | 0.3136 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310913 ave 310913 max 310913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310913 Ave neighs/atom = 155.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.116750662599, Press = -1.33674841233646 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 252.30625 -7692.965 0 -7627.7713 -2557.6804 24173.515 43000 253.45954 -7694.7281 0 -7629.2364 2032.3551 24101.898 Loop time of 139.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.619 ns/day, 38.741 hours/ns, 7.170 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.33 | 137.33 | 137.33 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36731 | 0.36731 | 0.36731 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6204 | 1.6204 | 1.6204 | 0.0 | 1.16 Other | | 0.1467 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306998 ave 306998 max 306998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306998 Ave neighs/atom = 153.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070035722456, Press = -1.82199936003627 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.45954 -7694.7281 0 -7629.2364 2032.3551 24101.898 44000 251.99423 -7692.9652 0 -7627.8521 -632.21053 24145.067 Loop time of 133.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 37.002 hours/ns, 7.507 timesteps/s 40.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.49 | 131.49 | 131.49 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29729 | 0.29729 | 0.29729 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0334 | 1.0334 | 1.0334 | 0.0 | 0.78 Other | | 0.3841 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310529 ave 310529 max 310529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310529 Ave neighs/atom = 155.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071047322301, Press = -1.82935629856593 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 251.99423 -7692.9652 0 -7627.8521 -632.21053 24145.067 45000 252.29601 -7694.1272 0 -7628.9361 1461.2708 24111.724 Loop time of 144.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.045 hours/ns, 6.937 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.96 | 141.96 | 141.96 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63145 | 0.63145 | 0.63145 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1261 | 1.1261 | 1.1261 | 0.0 | 0.78 Other | | 0.4479 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308344 ave 308344 max 308344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308344 Ave neighs/atom = 154.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070061674209, Press = -1.25865061472513 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 252.29601 -7694.1272 0 -7628.9361 1461.2708 24111.724 46000 244.89585 -7692.142 0 -7628.8631 -389.47185 24141.593 Loop time of 143.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.906 hours/ns, 6.961 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.09 | 141.09 | 141.09 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58264 | 0.58264 | 0.58264 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8311 | 1.8311 | 1.8311 | 0.0 | 1.27 Other | | 0.1549 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310578 ave 310578 max 310578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310578 Ave neighs/atom = 155.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069738458329, Press = -2.65741550731393 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 244.89585 -7692.142 0 -7628.8631 -389.47185 24141.593 47000 260.52646 -7695.8419 0 -7628.5242 926.28598 24117.052 Loop time of 137.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.164 hours/ns, 7.278 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.64 | 135.64 | 135.64 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60622 | 0.60622 | 0.60622 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0116 | 1.0116 | 1.0116 | 0.0 | 0.74 Other | | 0.1341 | | | 0.10 Nlocal: 2000 ave 2000 max0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306450 ave 306450 max 306450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306450 Ave neighs/atom = 153.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.520097799939, Press = -1.78954635919866 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 274.20076 -7685.8931 0 -7615.0421 -674.52183 24170.849 48000 270.14131 -7689.0109 0 -7619.2088 2644.0338 24112.431 Loop time of 146.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.590 ns/day, 40.681 hours/ns, 6.828 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.99 | 143.99 | 143.99 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77852 | 0.77852 | 0.77852 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3246 | 1.3246 | 1.3246 | 0.0 | 0.90 Other | | 0.3583 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305914 ave 305914 max 305914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305914 Ave neighs/atom = 152.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.558044094416, Press = 1.5961312214786 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 270.14131 -7689.0109 0 -7619.2088 2644.0338 24112.431 49000 281.21828 -7686.5997 0 -7613.9354 -1.7091865 24158.836 Loop time of 145.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.378 hours/ns, 6.880 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.25 | 142.25 | 142.25 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93769 | 0.93769 | 0.93769 | 0.0 | 0.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7569 | 1.7569 | 1.7569 | 0.0 | 1.21 Other | | 0.4148 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307936 ave 307936 max 307936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307936 Ave neighs/atom = 153.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.582100405436, Press = 1.99950815842237 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 281.21828 -7686.5997 0 -7613.9354 -1.7091865 24158.836 50000 273.10277 -7689.2849 0 -7618.7176 -2040.0821 24181.463 Loop time of 160.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.581 hours/ns, 6.231 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.9 | 156.9 | 156.9 | 0.0 | 97.76 Neigh | 0 | 0 |igh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58634 | 0.58634 | 0.58634 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.028 | 2.028 | 2.028 | 0.0 | 1.24 Other | | 0.4036 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6083 ave 6083 max 6083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309715 ave 309715 max 309715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309715 Ave neighs/atom = 154.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.005409994449, Press = -2.5404105734921 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 254.25052 -7694.9101 0 -7629.214 -4.6468005 24132.332 51000 252.90803 -7693.2123 0 -7627.8631 -1153.6297 24151.858 Loop time of 173.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.209 hours/ns, 5.762 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.22 | 170.22 | 170.22 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93247 | 0.93247 | 0.93247 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.6738 | 1.6738 | 1.6738 | 0.0 | 0.96 Other | | 0.7288 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309051 ave 309051 max 309051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309051 Ave neighs/atom = 154.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039014149949, Press = -0.847977895012314 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 252.90803 -7693.2123 0 -7627.8631 -1153.6297 24151.858 52000 253.50529 -7695.7144 0 -7630.2109 1312.0958 24110.162 Loop time of 173.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.324 hours/ns, 5.748 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.88 | 170.88 | 170.88 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70123 | 0.70123 | 0.70123 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 2.124 | 2.124 | 2.124 | 0.0 | 1.22 Other | | 0.2613 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308548 ave 308548 max 308548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308548 Ave neighs/atom = 154.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.063555677563, Press = -2.19092012888957 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 253.50529 -7695.7144 0 -7630.2109 1312.0958 24110.162 53000 260.07644 -7695.6869 0 -7628.4855 -4831.1835 24202.413 Loop time of 175.082 on 1 procs for 1000 steps with 2000 47.703 hours/ns, 5.823 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.26 | 169.26 | 169.26 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65675 | 0.65675 | 0.65675 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.289 | 1.289 | 1.289 | 0.0 | 0.75 Other | | 0.5297 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308613 ave 308613 max 308613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308613 Ave neighs/atom = 154.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.591676412709, Press = 1.21273618043763 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 271.73173 -7688.0329 0 -7617.8199 -396.97116 24157.876 54000 274.94595 -7688.407 0 -7617.3634 -257.92203 24157.004 Loop time of 166.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.178 hours/ns, 6.015 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.29 | 163.29 | 163.29 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77824 | 0.77824 | 0.77824 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.7486 | 1.7486 | 1.7486 | 0.0 | 1.05 Other | | 0.428 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306790 ave 306790 max 306790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306790 Ave neighs/atom = 153.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566459920753, Press = 0.400721040124532 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 274.94595 -7688.407 0 -7617.3634 -257.92203 24157.004 55000 263.52904 -7687.1367 0 -7619.0431 876.73818 24140.953 Loop time of 167.877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.633 hours/ns, 5.957 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.7 | 159.7 | 159.7 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79918 | 0.79918 | 0.79918 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 6.7696 | 6.7696 | 6.7696 | 0.0 | 4.03 Other | | 0.6048 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306326 ave 306326 max 306326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306326 Ave neighs/atom = 153.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.54880483461, Press = 0.610980668699625 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 263.52904 -7687.1367 0 -7619.0431 876.73818 24140.953 56000 275.90565 -7687.3151 0 -7616.0236 97.8305 24153.755 Loop time of 183.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.472 ns/day, 50.879 hours/ns, 5.460 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.05 | 166.05 | 166.05 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.4725 | 7.4725 | 7.4725 | 0.0 | 4.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 9.104 | 9.104 | 9.104 | 0.0 | 4.97 Other | | 0.5431 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307198 ave 307198 max 307198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307198 Ave neighs/atom = 153.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53831838066, Press = 2.20763992692651 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 275.90565 -7687.3151 0 -7616.0236 97.8305 24153.755 57000 271.91665 -7686.8377 0 -7616.5768 -2339.5192 24189.64 Loop time of 158.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.899 hours/ns, 6.328 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.87 | 155.87 | 155.87 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61513 | 0.61513 | 0.61513 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3347 | 1.3347 | 1.3347 | 0.0 | 0.84 Other | | 0.2159 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307147 ave 307147 max 307147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307147 Ave neighs/atom = 153.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.539316977524, Press = 0.247519107602495 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 271.91665 -7686.8377 0 -7616.5768 -2339.5192 24189.64 58000 271.57571 -7688.5295 0 -7618.3568 768.70013 24140.641 Loop time of 162.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.533 ns/day, 45.014 hours/ns, 6.171 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.4 | 159.4 | 159.4 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77376 | 0.77376 | 0.77376 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6752 | 1.6752 | 1.6752 | 0.0 | 1.03 Other | | 0.2034 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305496 ave 305496 max 305496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305496 Ave neighs/atom = 152.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57968990526, Press = -0.167693315758434 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 271.57571 -7688.5295 0 -7618.3568 768.70013 24140.641 59000 283.64332 -7687.9005 0 -7614.6096 932.65873 24140.081 Loop time of 160.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.540 ns/day, 44.455 hours/ns, 6.248 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.03 | 158.03 | 158.03 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63932 | 0.63932 | 0.63932 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.1507 | 1.1507 | 1.1507 | 0.0 | 0.72 Other | | 0.2234 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060 ave 6060 max 6060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307240 ave 307240 max 307240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307240 Ave neighs/atom = 153.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.605117944226, Press = 1.36423011603692 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 283.64332 -7687.9005 0 -7614.6096 932.65873 24140.081 60000 278.75727 -7690.4547 0 -7618.4263 -1405.4994 24167.37 Loop time of 159.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.541 ns/day, 44.357 hours/ns, 6.262 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.42 | 157.42 | 157.42 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48431 | 0.48431 | 0.48431 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5074 | 1.5074 | 1.5074 | 0.0 | 0.94 Other | | 0.2693 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308022 ave 308022 max 308022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308022 Ave neighs/atom = 154.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.627559561112, Press = 0.995088939521541 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 278.75727 -7690.4547 0 -7618.4263 -1405.4994 24167.37 61000 268.61507 -7686.1562 0 -7616.7485 132.36102 24153.176 Loop time of 158.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 43.998 hours/ns, 6.313 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.25 | 155.25 | 155.25 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59343 | 0.59343 | 0.59343 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.3978 | 2.3978 | 2.3978 | 0.0 | 1.51 Other | | 0.1546 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307025 ave 307025 max 307025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307025 Ave neighs/atom = 153.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.636356978811, Press = 0.312459471582726 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 268.61507 -7686.1562 0 -7616.7485 132.36102 24153.176 62000 267.27251 -7689.2614 0 -7620.2006 439.99753 24141.949 Loop time of 154.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.946 hours/ns, 6.468 timesteps/s 35.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152 | 152 | 152 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50251 | 0.50251 | 0.50251 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9221 | 1.9221 | 1.9221 | 0.0 | 1.24 Other | | 0.1765 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307169 ave 307169 max 307169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307169 Ave neighs/atom = 153.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.622328168429, Press = 0.469090501365964 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 267.27251 -7689.2614 0 -7620.2006 439.99753 24141.949 63000 274.67865 -7688.7235 0 -7617.749 -825.07613 24163.909 Loop time of 143.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.986 hours/ns, 6.947 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.92 | 141.92 | 141.92 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28599 | 0.28599 | 0.28599 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2841 | 1.2841 | 1.2841 | 0.0 | 0.89 Other | | 0.4601 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307847 ave 307847 max 307847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307847 Ave neighs/atom = 153.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.578285118878, Press = 0.822052316527134 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 274.67865 -7688.7235 0 -7617.749 -825.07613 24163.909 64000 263.9078 -7687.4484 0 -7619.257 -1110.0755 24169.467 Loop time of 152.655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.404 hours/ns, 6.551 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.38 | 150.38 | 150.38 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82732 | 0.82732 | 0.82732 | 0.0 | 0.54 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.0049 | 1.0049 | 1.0049 | 0.0 | 0.66 Other | | 0.4435 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306893 ave 306893 max 306893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306893 Ave neighs/atom = 153.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563439179012, Press = -0.513116030021794 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 263.9078 -7687.4484 0 -7619.257 -1110.0755 24169.467 65000 286.1295 -7689.5925 0 -7615.6592 2125.8961 24120.31 Loop time of 154.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.037 hours/ns, 6.454 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.17 | 152.17 | 152.17 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82819 | 0.82819 | 0.82819 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.4468 | 1.4468 | 1.4468 | 0.0 | 0.93 Other | | 0.4925 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305999 ave 305999 max 305999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305999 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.58899261182, Press = 0.344707264988157 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 286.1295 -7689.5925 0 -7615.6592 2125.8961 24120.31 66000 267.70256 -7686.8389 0 -7617.667 843.78927 24141.757 Loop time of 148.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.298 hours/ns, 6.726 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.41 | 146.41 | 146.41 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25221 | 0.25221 | 0.25221 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4865 | 1.4865 | 1.4865 | 0.0 | 1.00 Other | | 0.5302 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308446 ave 308446 max 308446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308446 Ave neighs/atom = 154.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590566059822, Press = 1.8153328613806 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 267.70256 -7686.8389 0 -7617.667 843.78927 24141.757 67000 266.80324 -7687.0712 0 -7618.1316 -1467.3019 24174.504 Loop time of 149.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.630 hours/ns, 6.672 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.67 | 147.67 | 147.67 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54696 | 0.54696 | 0.54696 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.3726 | 1.3726 | 1.3726 | 0.0 | 0.92 Other | | 0.2811 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6155 ave 6155 max 6155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307352 ave 307352 max 307352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307352 Ave neighs/atom = 153.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.621019511564, Press = 0.432088004598032 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 266.80324 -7687.0712 0 -7618.1316 -1467.3019 24174.504 68000 276.98262 -7686.9719 0 -7615.4021 -17.086858 24153.493 Loop time of 152.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.332 hours/ns, 6.562 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.82 | 149.82 | 149.82 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61472 | 0.61472 | 0.61472 | 0.0 | 0.40 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.7282 | 1.7282 | 1.7282 | 0.0 | 1.13 Other | | 0.2362 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6000 ave 6000 max 6000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306149 ave 306149 max 306149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306149 Ave neighs/atom = 153.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.624801433152, Press = 0.286984656686049 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 276.98262 -7686.9719 0 -7615.4021 -17.086858 24153.493 69000 271.53763 -7687.7181 0 -7617.5552 1159.7067 24135.171 Loop time of 158.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.130 hours/ns, 6.295 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.02 | 157.02 | 157.02 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64344 | 0.64344 | 0.64344 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0705 | 1.0705 | 1.0705 | 0.0 | 0.67 Other | | 0.1377 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6057 ave 6057 max 6057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307393 ave 307393 max 307393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307393 Ave neighs/atom = 153.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600691935846, Press = 0.821141746889234 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 271.53763 -7687.7181 0 -7617.5552 1159.7067 24135.171 70000 272.73761 -7688.61 0 -7618.1371 -400.71701 24156.282 Loop time of 155.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.333 hours/ns, 6.410 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.65 | 153.65 | 153.65 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48532 | 0.48532 | 0.48532 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7201 | 1.7201 | 1.7201 | 0.0 | 1.10 Other | | 0.1463 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308150 ave 308150 max 308150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308150 Ave neighs/atom = 154.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.565268263216, Press = 0.905585209048775 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 272.73761 -7688.61 0 -7618.1371 -400.71701 24156.282 71000 272.93076 -7685.8235 0 -7615.3006 -1484.5632 24179.124 Loop time of 154.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 42.983 hours/ns, 6.463 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.13 | 152.13 | 152.13 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47614 | 0.47614 | 0.47614 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8879 | 1.8879 | 1.8879 | 0.0 | 1.22 Other | | 0.248 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306965 ave 306965 max 306965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306965 Ave neighs/atom = 153.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.579034037749, Press = -0.353153890058419 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 272.93076 -7685.8235 0 -7615.3006 -1484.5632 24179.124 72000 275.71975 -7689.0965 0 -7617.853 3732.9144 24094.824 Loop time of 154.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.838 hours/ns, 6.484 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.97 | 151.97 | 151.97 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47181 | 0.47181 | 0.47181 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.6665 | 1.6665 | 1.6665 | 0.0 | 1.08 Other | | 0.1136 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306017 ave 306017 max 306017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306017 Ave neighs/atom = 153.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.598219759889, Press = 0.130508384876743 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 275.71975 -7689.0965 0 -7617.853 3732.9144 24094.824 73000 277.09338 -7689.3171 0 -7617.7187 646.53626 24139.167 Loop time of 156.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.481 hours/ns, 6.388 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.03 | 154.03 | 154.03 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85598 | 0.85598 | 0.85598 | 0.0 | 0.55 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5152 | 1.5152 | 1.5152 | 0.0 | 0.97 Other | | 0.1261 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309908 ave 309908 max 309908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309908 Ave neighs/atom = 154.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.628317268244, Press = 1.45243560318904 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 277.09338 -7689.3171 0 -7617.7187 646.53626 24139.167 74000 272.72112 -7685.9708 0 -7615.5021 -2033.2069 24186.336 Loop time of 148.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.126 hours/ns, 6.754 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.65 | 145.65 | 145.65 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50174 | 0.50174 | 0.50174 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5504 | 1.5504 | 1.5504 | 0.0 | 1.05 Other | | 0.3484 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307930 ave 307930 max 307930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307930 Ave neighs/atom = 153.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.621408813909, Press = 0.654541304597401 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 272.72112 -7685.9708 0 -7615.5021 -2033.2069 24186.336 75000 269.11447 -7687.2036 0 -7617.6668 -184.01765 24154.915 Loop time of 155.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.057 hours/ns, 6.451 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.65 | 152.65 | 152.65 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3906 | 0.3906 | 0.3906 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.438 | 1.438 | 1.438 | 0.0 | 0.93 Other | | 0.5296 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305432 ave 305432 max 305432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305432 Ave neighs/atom = 152.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.599587069055, Press = 0.118559965216689 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 269.11447 -7687.2036 0 -7617.6668 -184.01765 24154.915 76000 272.10951 -7687.0873 0 -7616.7766 541.76274 24144.907 Loop time of 145.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.592 ns/day, 40.509 hours/ns, 6.857 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.66 | 142.66 | 142.66 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65267 | 0.65267 | 0.65267 | 0.0 | 0.45 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.1042 | 2.1042 | 2.1042 | 0.0 | 1.44 Other | | 0.4118 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307172 ave 307172 max 307172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307172 Ave neighs/atom = 153.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57326619279, Press = 0.746676756803594 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 272.10951 -7687.0873 0 -7616.7766 541.76274 24144.907 77000 266.50465 -7688.8645 0 -7620.0021 -921.01532 24161.938 Loop time of 145.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.407 hours/ns, 6.874 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.53 | 143.53 | 143.53 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49614 | 0.49614 | 0.49614 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1392 | 1.1392 | 1.1392 | 0.0 | 0.78 Other | | 0.3053 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307875 ave 307875 max 307875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307875 Ave neighs/atom = 153.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.573457174896, Press = 0.828989381166587 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 266.50465 -7688.8645 0 -7620.0021 -921.01532 24161.938 78000 271.89897 -7687.7289 0 -7617.4727 -2285.0176 24185.832 Loop time of 139.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.686 hours/ns, 7.180 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.94 | 136.94 | 136.94 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73276 | 0.73276 | 0.73276 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1.396 | 1.396 | 1.396 | 0.0 | 1.00 Other | | 0.199 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306568 ave 306568 max 306568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306568 Ave neighs/atom = 153.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566100727513, Press = -0.502089955664685 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 271.89897 -7687.7289 0 -7617.4727 -2285.0176 24185.832 79000 271.2566 -7689.5402 0 -7619.45 2812.0015 24106.149 Loop time of 136.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.635 ns/day, 37.808 hours/ns, 7.347 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.61 | 133.61 | 133.61 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0765 | 1.0765 | 1.0765 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0772 | 1.0772 | 1.0772 | 0.0 | 0.79 Other | | 0.3482 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305905 ave 305905 max 305905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305905 Ave neighs/atom = 152.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.567379728039, Press = 0.105598488195327 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 271.2566 -7689.5402 0 -7619.45 2812.0015 24106.149 80000 274.871 -7686.4186 0 -7615.3944 450.64542 24150.085 Loop time of 135.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.638 ns/day, 37.606 hours/ns, 7.387 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.51 | 133.51 | 133.51 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25229 | 0.25229 | 0.25229 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.4658 | 1.4658 | 1.4658 | 0.0 | 1.08 Other | | 0.1504 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166 ave 6166 max 6166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309697 ave 309697 max 309697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309697 Ave neighs/atom = 154.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587244539719, Press = 0.933877995375991 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 274.871 -7686.4186 0 -7615.3944 450.64542 24150.085 81000 277.94557 -7688.3623 0 -7616.5437 -1300.0009 24170.267 Loop time of 130.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.183 hours/ns, 7.677 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.73 | 127.73 | 127.73 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80699 | 0.80699 | 0.80699 | 0.0 | 0.62 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4119 | 1.4119 | 1.4119 | 0.0 | 1.08 Other | | 0.3091 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306806 ave 306806 max 306806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306806 Ave neighs/atom = 153.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.591931311186, Press = 0.426396886774598 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 277.94557 -7688.3623 0 -7616.5437 -1300.0009 24170.267 82000 270.1245 -7688.8627 0 -7619.0649 866.22018 24136.206 Loop time of 134.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.641 ns/day, 37.413 hours/ns, 7.425 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.08 | 133.08 | 133.08 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27322 | 0.27322 | 0.27322 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1424 | 1.1424 | 1.1424 | 0.0 | 0.85 Other | | 0.1955 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306997 ave 306997 max 306997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306997 Ave neighs/atom = 153.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.598216168503, Press = 0.298548720072108 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 270.1245 -7688.8627 0 -7619.0649 866.22018 24136.206 83000 280.71007 -7687.3935 0 -7614.8606 -234.14486 24157.804 Loop time of 136.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.633 ns/day, 37.903 hours/ns, 7.329 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.59 | 131.59 | 131.59 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60519 | 0.60519 | 0.60519 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6623 | 2.6623 | 2.6623 | 0.0 | 1.95 Other | | 1.591 | | | 1.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308300 ave 308300 max 308300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308300 Ave neighs/atom = 154.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587596958405, Press = 0.535393374829321 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 280.71007 -7687.3935 0 -7614.8606 -234.14486 24157.804 84000 270.62199 -7689.2119 0 -7619.2856 -159.48119 24150.162 Loop time of 140.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.083 hours/ns, 7.107 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.27 | 137.27 | 137.27 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4803 | 0.4803 | 0.4803 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.5328 | 2.5328 | 2.5328 | 0.0 | 1.80 Other | | 0.4187 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307019 ave 307019 max 307019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307019 Ave neighs/atom = 153.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.617674762143, Press = 0.544791308404314 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 270.62199 -7689.2119 0 -7619.2856 -159.48119 24150.162 85000 277.43661 -7688.48 0 -7616.7929 -218.86718 24152.882 Loop time of 129.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.845 hours/ns, 7.749 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.88 | 126.88 | 126.88 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45239 | 0.45239 | 0.45239 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3963 | 1.3963 | 1.3963 | 0.0 | 1.08 Other | | 0.3081 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307857 ave 307857 max 307857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307857 Ave neighs/atom = 153.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.60159210758, Press = 0.331762801127751 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 277.43661 -7688.48 0 -7616.7929 -218.86718 24152.882 86000 270.47855 -7687.3078 0 -7617.4186 498.67293 24143.961 Loop time of 129.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.905 hours/ns, 7.736 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.09 | 127.09 | 127.09 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44809 | 0.44809 | 0.44809 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.4739 | 1.4739 | 1.4739 | 0.0 | 1.14 Other | | 0.2478 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6039 ave 6039 max 6039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308597 ave 308597 max 308597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308597 Ave neighs/atom = 154.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.581586145107, Press = 0.562927306595608 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 270.47855 -7687.3078 0 -7617.4186 498.67293 24143.961 87000 267.83878 -7688.5776 0 -7619.3705 -936.37449 24161.96 Loop time of 126.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.685 ns/day, 35.018 hours/ns, 7.932 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.92 | 123.92 | 123.92 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5842 | 0.5842 | 0.5842 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2492 | 1.2492 | 1.2492 | 0.0 | 0.99 Other | | 0.309 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307849 ave 307849 max 307849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307849 Ave neighs/atom = 153.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590014332822, Press = 0.655099548584927 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 267.83878 -7688.5776 0 -7619.3705 -936.37449 24161.96 88000 278.06094 -7687.4041 0 -7615.5556 -798.05206 24165.569 Loop time of 126.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.242 hours/ns, 7.882 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.41 | 125.41 | 125.41 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19082 | 0.19082 | 0.19082 | 0.0 | 0.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0966 | 1.0966 | 1.0966 | 0.0 | 0.86 Other | | 0.1716 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307507 ave 307507 max 307507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307507 Ave neighs/atom = 153.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.605117562297, Press = -0.342601870535081 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 278.06094 -7687.4041 0 -7615.5556 -798.05206 24165.569 89000 279.09151 -7688.572 0 -7616.4573 2532.8332 24113.578 Loop time of 125.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.691 ns/day, 34.747 hours/ns, 7.994 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.66 | 122.66 | 122.66 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77446 | 0.77446 | 0.77446 | 0.0 | 0.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3092 | 1.3092 | 1.3092 | 0.0 | 1.05 Other | | 0.3462 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307175 ave 307175 max 307175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307175 Ave neighs/atom = 153.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.594294238823, Press = 0.397908841387162 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 279.09151 -7688.572 0 -7616.4573 2532.8332 24113.578 90000 282.34461 -7688.8927 0 -7615.9374 -1514.9653 24172.398 Loop time of 129.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.047 hours/ns, 7.706 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.32 | 128.32 | 128.32 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34593 | 0.34593 | 0.34593 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.92864 | 0.92864 | 0.92864 | 0.0 | 0.72 Other | | 0.1786 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308966 ave 308966 max 308966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308966 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.550936155381, Press = 1.34377872652606 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 282.34461 -7688.8927 0 -7615.9374 -1514.9653 24172.398 91000 269.42929 -7690.4343 0 -7620.8162 -894.81582 24157.268 Loop time of 130.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.128 hours/ns, 7.689 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.39 | 127.39 | 127.39 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82174 | 0.82174 | 0.82174 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7407 | 1.7407 | 1.7407 | 0.0 | 1.34 Other | | 0.1053 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5990 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306499 ave 306499 max 306499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306499 Ave neighs/atom = 153.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.529675943459, Press = 0.0558087724174897 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 269.42929 -7690.4343 0 -7620.8162 -894.81582 24157.268 92000 274.19162 -7686.9368 0 -7616.0882 735.09889 24143.567 Loop time of 123.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.701 ns/day, 34.231 hours/ns, 8.115 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.96 | 120.96 | 120.96 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52034 | 0.52034 | 0.52034 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5251 | 1.5251 | 1.5251 | 0.0 | 1.24 Other | | 0.2239 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308114 ave 308114 max 308114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308114 Ave neighs/atom = 154.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.512432627318, Press = 0.328258316331374 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 274.19162 -7686.9368 0 -7616.0882 735.09889 24143.567 93000 265.35984 -7689.8124 0 -7621.2458 -326.09045 24150.75 Loop time of 121.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.660 hours/ns, 8.253 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.11 | 119.11 | 119.11 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65531 | 0.65531 | 0.65531 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2415 | 1.2415 | 1.2415 | 0.0 | 1.02 Other | | 0.1663 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307729 ave 307729 max 307729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307729 Ave neighs/atom = 153.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.486302406389, Press = 0.460393707967894 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 265.35984 -7689.8124 0 -7621.2458 -326.09045 24150.75 94000 272.55418 -7688.1569 0 -7617.7313 -972.536 24165.193 Loop time of 118.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.732 ns/day, 32.788 hours/ns, 8.472 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.08 | 116.08 | 116.08 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16666 | 0.16666 | 0.16666 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5694 | 1.5694 | 1.5694 | 0.0 | 1.33 Other | | 0.2194 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5996 ave 5996 max 5996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307493 ave 307493 max 307493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307493 Ave neighs/atom = 153.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467876853605, Press = 0.0338119277517167 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 272.55418 -7688.1569 0 -7617.7313 -972.536 24165.193 95000 273.10054 -7688.1166 0 -7617.5499 595.23199 24141.437 Loop time of 119.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.131 hours/ns, 8.384 timesteps/s 45.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.27 | 117.27 | 117.27 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60016 | 0.60016 | 0.60016 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1134 | 1.1134 | 1.1134 | 0.0 | 0.93 Other | | 0.2889 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6181 ave 6181 max 6181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307816 ave 307816 max 307816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307816 Ave neighs/atom = 153.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454629946339, Press = -0.0780995258684999 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 273.10054 -7688.1166 0 -7617.5499 595.23199 24141.437 96000 280.16506 -7689.8311 0 -7617.4389 1527.6516 24125.135 Loop time of 116.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.740 ns/day, 32.427 hours/ns, 8.566 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.51 | 114.51 | 114.51 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97102 | 0.97102 | 0.97102 | 0.0 | 0.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1077 | 1.1077 | 1.1077 | 0.0 | 0.95 Other | | 0.1501 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308712 ave 308712 max 308712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308712 Ave neighs/atom = 154.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466765755734, Press = 0.384456759339052 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 280.16506 -7689.8311 0 -7617.4389 1527.6516 24125.135 97000 281.38933 -7686.5889 0 -7613.8804 -1678.7123 24181.866 Loop time of 117.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.745 hours/ns, 8.483 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.86 | 115.86 | 115.86 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33839 | 0.33839 | 0.33839 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 1.5037 | 1.5037 | 1.5037 | 0.0 | 1.26 Other | | 0.2478 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306074 ave 306074 max 306074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306074 Ave neighs/atom = 153.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895136006686, Press = 0.258415253204843 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 290.06886 -7684.0386 0 -7609.0874 -640.24896 24170.458 98000 293.9231 -7682.5064 0 -7606.5593 192.24422 24162.285 Loop time of 114.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.748 hours/ns, 8.750 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.13 | 112.13 | 112.13 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65354 | 0.65354 | 0.65354 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2744 | 1.2744 | 1.2744 | 0.0 | 1.12 Other | | 0.232 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307559 ave 307559 max 307559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307559 Ave neighs/atom = 153.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864690724647, Press = 0.438449899278937 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 293.9231 -7682.5064 0 -7606.5593 192.24422 24162.285 99000 287.60925 -7683.8471 0 -7609.5315 2383.4505 24127.271 Loop time of 116.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.741 ns/day, 32.369 hours/ns, 8.582 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.23 | 115.23 | 115.23 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4074 | 0.4074 | 0.4074 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.73334 | 0.73334 | 0.73334 | 0.0 | 0.63 Other | | 0.1536 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306803 ave 306803 max 306803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306803 Ave neighs/atom = 153.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873478441271, Press = -0.220770187954488 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 287.60925 -7683.8471 0 -7609.5315 2383.4505 24127.271 100000 301.7056 -7683.0024 0 -7605.0444 3105.1844 24122.148 Loop time of 115.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.214 hours/ns, 8.623 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |------------------------------------------------------------- Pair | 112.59 | 112.59 | 112.59 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4697 | 0.4697 | 0.4697 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.96487 | 0.96487 | 0.96487 | 0.0 | 0.84 Other | | 0.2612 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304666 ave 304666 max 304666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304666 Ave neighs/atom = 152.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.024717948298, Press = 1.26107967365162 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 312.51915 -7677.1096 0 -7596.3574 -109.8662 24186.618 101000 313.23805 -7676.3745 0 -7595.4366 2038.6318 24153.736 Loop time of 116.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.739 ns/day, 32.491 hours/ns, 8.549 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.84 | 114.84 | 114.84 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65949 | 0.65949 | 0.65949 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1003 | 1.1003 | 1.1003 | 0.0 | 0.94 Other | | 0.3701 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304563 ave 304563 max 304563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304563 Ave neighs/atom = 152.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0255060143, Press = 1.33473741183918 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 313.23805 -7676.3745 0 -7595.4366 2038.6318 24153.736 102000 316.1597 -7677.4897 0 -7595.7969 3764.666 24127.92 Loop time of 115.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.088 hours/ns, 8.657 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.49 | 113.49 | 113.49 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6844 | 0.6844 | 0.6844 | 0.0 | 0.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.0795 | 1.0795 | 1.0795 | 0.0 | 0.93 Other | | 0.2608 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307137 ave 307137 max 307137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307137 Ave neighs/atom = 153.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021340333934, Press = 1.01592324045293 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 316.1597 -7677.4897 0 -7595.7969 3764.666 24127.92 103000 323.57545 103000 288.35029 -7683.988 0 -7609.4809 2007.7183 24133.167 Loop time of 113.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.595 hours/ns, 8.792 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.5 | 111.5 | 111.5 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68054 | 0.68054 | 0.68054 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5033 | 1.5033 | 1.5033 | 0.0 | 1.32 Other | | 0.06014 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307527 ave 307527 max 307527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307527 Ave neighs/atom = 153.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888744528444, Press = 1.15294743705021 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 288.35029 -7683.988 0 -7609.4809 2007.7183 24133.167 104000 297.3611 -7682.2611 0 -7605.4257 758.54836 24157.123 Loop time of 117.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.653 hours/ns, 8.507 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.03 | 116.03 | 116.03 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0427 | 1.0427 | 1.0427 | 0.0 | 0.89 Other | | 0.3063 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308391 ave 308391 max 308391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308391 Ave neighs/atom = 154.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902900170923, Press = 1.12871569708063 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 297.3611 -7682.2611 0 -7605.4257 758.54836 24157.123 105000 296.82669 -7682.377 0 -7605.6797 294.28273 24163.615 Loop time of 110.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.657 hours/ns, 9.061 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.95 | 108.95 | 108.95 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34198 | 0.34198 | 0.34198 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0175 | 1.0175 | 1.0175 | 0.0 | 0.92 Other | | 0.06007 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307068 ave 307068 max 307068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307068 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906441997113, Press = 1.38919542126663 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 296.82669 -7682.377 0 -7605.6797 294.28273 24163.615 106000 288.16387 -7681.1478 0 -7606.6888 430.48996 24161.734 Loop time of 108.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.138 hours/ns, 9.217 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.67 | 106.67 | 106.67 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58018 | 0.58018 | 0.58018 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.98602 | 0.98602 | 0.98602 | 0.0 | 0.91 Other | | 0.2594 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306371 ave 306371 max 306371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306371 Ave neighs/atom = 153.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940791344917, Press = 1.70422885478517 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 288.16387 -7681.1478 0 -7606.6888 430.48996 24161.734 107000 296.33142 -7683.3207 0 -7606.7513 -1680.5352 24188.773 Loop time of 109.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.495 hours/ns, 9.109 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.1 | 108.1 | 108.1 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30264 | 0.30264 | 0.30264 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.165 | 1.165 | 1.165 | 0.0 | 1.06 Other | | 0.2151 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307049 ave 307049 max 307049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307049 Ave neighs/atom = 153.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941873334698, Press = 1.47478966091399 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 296.33142 -7683.3207 0 -7606.7513 -1680.5352 24188.773 108000 294.20413 -7682.7312 0 -7606.7115 -1267.4278 24184.875 Loop time of 112.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.265 hours/ns, 8.885 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.32 | 110.32 | 110.32 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59004 | 0.59004 | 0.59004 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.1135 | 1.1135 | 1.1135 | 0.0 | 0.99 Other | | 0.5314 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6029 ave 6029 max 6029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306464 ave 306464 max 306464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306464 Ave neighs/atom = 153.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962811780991, Press = 0.997961802654181 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 294.20413 -7682.7312 0 -7606.7115 -1267.4278 24184.875 109000 289.98538 -7683.6278 0 -7608.6982 -1452.2949 24183.804 Loop time of 126.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.128 hours/ns, 7.908 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.4 | 124.4 | 124.4 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46392 | 0.46392 | 0.46392 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3645 | 1.3645 | 1.3645 | 0.0 | 1.08 Other | | 0.2337 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6002 ave 6002 max 6002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305943 ave 305943 max 305943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305943 Ave neighs/atom = 152.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.978984030266, Press = 0.949654272309922 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 289.98538 -7683.6278 0 -7608.6982 -1452.2949 24183.804 110000 290.41366 -7682.6393 0 -7607.5991 -1903.5938 24193.895 Loop time of 136.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.946 hours/ns, 7.320 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.7 | 133.7 | 133.7 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68105 | 0.68105 | 0.68105 | 0.0 | 0.50 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 1.9489 | 1.9489 | 1.9489 | 0.0 | 1.43 Other | | 0.2778 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306762 ave 306762 max 306762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306762 Ave neighs/atom = 153.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985844978779, Press = 0.676609743223252 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 290.41366 -7682.6393 0 -7607.5991 -1903.5938 24193.895 111000 288.28551 -7681.0181 0 -7606.5277 -2034.4422 24199.5 Loop time of 140.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.091 hours/ns, 7.106 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.12 | 139.12 | 139.12 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53419 | 0.53419 | 0.53419 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.93728 | 0.93728 | 0.93728 | 0.0 | 0.67 Other | | 0.1337 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306209 ave 306209 max 306209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306209 Ave neighs/atom = 153.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.964223091297, Press = 0.546405851999949 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 288.28551 -7681.0181 0 -7606.5277 -2034.4422 24199.5 112000 281.2295 -7684.7326 0 -7612.0654 -2883.4392 24203.978 Loop time of 131.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.654 hours/ns, 7.578 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130 | 130 | 130 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38194 | 0.38194 | 0.38194 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3655 | 1.3655 | 1.3655 | 0.0 | 1.03 Other | | 0.2099 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305335 ave 305335 max 305335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305335 Ave neighs/atom = 152.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947203012465, Press = -0.0292539997914175 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 281.2295 -7684.7326 0 -7612.0654 -2883.4392 24203.978 113000 294.59663 -7680.9863 0 -7604.8651 -1685.1095 24195.799 Loop time of 137.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.628 ns/day, 38.192 hours/ns, 7.273 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.77 | 135.77 | 135.77 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45119 | 0.45119 | 0.45119 | 0.0 | 0.33 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.9498 | 0.9498 | 0.9498 | 0.0 | 0.69 Other | | 0.3203 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305073 ave 305073 max 305073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305073 Ave neighs/atom = 152.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93814236313, Press = -0.374513768362901 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 294.59663 -7680.9863 0 -7604.8651 -1685.1095 24195.799 114000 294.979 -7683.4432 0 -7607.2233 -49.388205 24167.602 Loop time of 136.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.989 hours/ns, 7.312 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.7 | 134.7 | 134.7 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46767 | 0.46767 | 0.46767 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3799 | 1.3799 | 1.3799 | 0.0 | 1.01 Other | | 0.2152 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305420 ave 305420 max 305420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305420 Ave neighs/atom = 152.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.964170019584, Press = 0.266117417097579 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 294.979 -7683.4432 0 -7607.2233 -49.388205 24167.602 115000 295.28552 -7682.8363 0 -7606.5372 854.62506 24154.411 Loop time of 136.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.634 ns/day, 37.826 hours/ns, 7.343 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.38 | 134.38 | 134.38 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63097 | 0.63097 | 0.63097 | 0.0 | 0.46 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1027 | 1.1027 | 1.1027 | 0.0 | 0.81 Other | | 0.05999 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306116 ave 306116 max 306116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306116 Ave neighs/atom = 153.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966515765662, Press = 0.363533236445713 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 295.28552 -7682.8363 0 -7606.5372 854.62506 24154.411 116000 304.61742 -7683.6489 0 -7604.9385 470.75938 24158.815 Loop time of 142.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.583 hours/ns, 7.018 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.01 | 140.01 | 140.01 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5624 | 0.5624 | 0.5624 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4596 | 1.4596 | 1.4596 | 0.0 | 1.02 Other | | 0.4627 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307265 ave 307265 max 307265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307265 Ave neighs/atom = 153.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000257608874, Press = 0.478178974543315 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 304.61742 -7683.6489 0 -7604.9385 470.75938 24158.815 117000 292.04864 -7683.5182 0 -7608.0555 1443.2874 24141.999 Loop time of 160.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.588 hours/ns, 6.230 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.39 | 157.39 | 157.39 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66476 | 0.66476 | 0.66476 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.9515 | 1.9515 | 1.9515 | 0.0 | 1.22 Other | | 0.5082 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306864 ave 306864 max 306864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306864 Ave neighs/atom = 153.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.017365033348, Press = 0.747134668370502 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 292.04864 -7683.5182 0 -7608.0555 1443.2874 24141.999 118000 295.58432 -7682.2958 0 -7605.9194 2678.7108 24128.732 Loop time of 165.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.523 ns/day, 45.851 hours/ns, 6.058 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.84 | 162.84 | 162.84 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57708 | 0.57708 | 0.57708 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.526 | 1.526 | 1.526 | 0.0 | 0.92 Other | | 0.1253 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5993 ave 5993 max 5993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307578 ave 307578 max 307578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307578 Ave neighs/atom = 153.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.018715697611, Press = 0.885442666365305 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 295.58432 -7682.2958 0 -7605.9194 2678.7108 24128.732 119000 292.87561 -7684.4506 0 -7608.7741 2887.0338 24119.963 Loop time of 161.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.976 hours/ns, 6.176 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.49 | 158.49 | 158.49 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95023 | 0.95023 | 0.95023 | 0.0 | 0.59 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8911 | 1.8911 | 1.8911 | 0.0 | 1.17 Other | | 0.5821 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308161 ave 308161 max 308161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308161 Ave neighs/atom = 154.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999632581663, Press = 1.41097608368008 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 292.87561 -7684.4506 0 -7608.7741 2887.0338 24119.963 120000 292.36905 -7682.3942 0 -7606.8486 1373.4405 24145.391 Loop time of 164.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.526 ns/day, 45.649 hours/ns, 6.085 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.43 | 161.43 | 161.43 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4604 | 0.4604 | 0.4604 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0688 | 2.0688 | 2.0688 | 0.0 | 1.26 Other | | 0.3798 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309093 ave 309093 max 309093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309093 Ave neighs/atom = 154.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999971739266, Press = 1.37494664220369 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 292.36905 -7682.3942 0 -7606.8486 1373.4405 24145.391 121000 282.91924 -7680.2692 0 -7607.1654 735.41706 24159.128 Loop time of 164.933 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.815 hours/ns, 6.063 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.41 | 162.41 | 162.41 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61127 | 0.61127 | 0.61127 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.8234 | 1.8234 | 1.8234 | 0.0 | 1.11 Other | | 0.08461 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307191 ave 307191 max 307191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307191 Ave neighs/atom = 153.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983177286039, Press = 1.08416934765718 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 282.91924 -7680.2692 0 -7607.1654 735.41706 24159.128 122000 282.64047 -7683.631 0 -7610.5992 -287.01187 24167.241 Loop time of 163.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.444 hours/ns, 6.112 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.19 | 161.19 | 161.19 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6 | 0.0 | 0.00 Comm | 0.51504 | 0.51504 | 0.51504 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.9525 | 1.9525 | 1.9525 | 0.0 | 1.18 Other | | 0.1745 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6019 ave 6019 max 6019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306501 ave 306501 max 306501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306501 Ave neighs/atom = 153.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436496271151, Press = 0.169154424466936 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 279.25947 -7688.1676 0 -7616.0095 -980.79895 24168.063 123000 274.3415 -7688.7451 0 -7617.8577 1103.5651 24134.012 Loop time of 163.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.530 ns/day, 45.316 hours/ns, 6.130 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.58 | 160.58 | 160.58 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61148 | 0.61148 | 0.61148 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.9262 | 1.9262 | 1.9262 | 0.0 | 1.18 Other | | 0.0198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156 ave 6156 max 6156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307363 ave 307363 max 307363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307363 Ave neighs/atom = 153.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459860356314, Press = 0.308960056130256 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 274.3415 -7688.7451 0 -7617.8577 1103.5651 24134.012 124000 269.23097 -7686.6338 0 -7617.0669 -932.42277 24166.753 Loop time of 166.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.205 hours/ns, 6.012 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.71 | 163.71 | 163.71 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23617 | 0.23617 | 0.23617 | 0.0 | 0.14 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.8015 | 1.8015 | 1.8015 | 0.0 | 1.08 Other | | 0.5943 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307826 ave 307826 max 307826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307826 Ave neighs/atom = 153.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454413870457, Press = 0.813801331451882 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 269.23097 -7686.6338 0 -7617.0669 -932.42277 24166.753 125000 272.7692 -7687.6407 0 -7617.1596 -1639.7337 24176.146 Loop time of 163.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.530 ns/day, 45.318 hours/ns, 6.129 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.89 | 159.89 | 159.89 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8967 | 0.8967 | 0.8967 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1121 | 2.1121 | 2.1121 | 0.0 | 1.29 Other | | 0.2439 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306475 ave 306475 max 306475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306475 Ave neighs/atom = 153.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474517142577, Press = -0.247376279313615 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 272.7692 -7687.6407 0 -7617.1596 -1639.7337 24176.146 126000 278.2563 -7689.4709 0 -7617.5719 2492.0751 24111.564 Loop time of 161.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.971 hours/ns, 6.177 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.23 | 159.23 | 159.23 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86049 | 0.86049 | 0.86049 | 0.0 | 0.53 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5816 | 1.5816 | 1.5816 | 0.0 | 0.98 Other | | 0.2237 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6154 ave 6154 max 6154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307198 ave 307198 max 307198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307198 Ave neighs/atom = 153.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.472193687417, Press = 0.185558331926644 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 278.2563 -7689.4709 0 -7617.5719 2492.0751 24111.564 127000 274.6654 -7688.6014 0 -7617.6303 -189.45609 24153.639 Loop time of 153.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.741 hours/ns, 6.499 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.27 | 151.27 | 151.27 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84499 | 0.84499 | 0.84499 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6305 | 1.6305 | 1.6305 | 0.0 | 1.06 Other | | 0.1256 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309760 ave 309760 max 309760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309760 Ave neighs/atom = 154.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480075257313, Press = 0.665664681085019 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 274.6654 -7688.6014 0 -7617.6303 -189.45609 24153.639 128000 268.61336 -7687.9202 0 -7618.513 -392.57161 24156.634 Loop time of 149.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.497 hours/ns, 6.694 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.67 | 146.67 | 146.67 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93765 | 0.93765 | 0.93765 | 0.0 | 0.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3851 | 1.3851 | 1.3851 | 0.0 | 0.93 Other | | 0.3988 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307098 ave 307098 max 307098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307098 Ave neighs/atom = 153.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470346057607, Press = 0.220485332007813 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 268.61336 -7687.9202 0 -7618.513 -392.57161 24156.634 129000 277.71908 -7686.986 0 -7615.2259 2259.0083 24119.817 Loop time of 154.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.924 hours/ns, 6.471 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.91 | 151.91 | 151.91 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72561 | 0.72561 | 0.72561 | 0.0 | 0.47 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6268 | 1.6268 | 1.6268 | 0.0 | 1.05 Other | | 0.2644 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308089 ave 308089 max 308089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308089 Ave neighs/atom = 154.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468133361161, Press = 0.0123032205933494 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 277.71908 -7686.986 0 -7615.2259 2259.0083 24119.817 130000 267.07347 -7686.9521 0 -7617.9427 1129.3922 24135.603 Loop time of 156.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.351 hours/ns, 6.408 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.22 | 153.22 | 153.22 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68849 | 0.68849 | 0.68849 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.8505 | 1.8505 | 1.8505 | 0.0 | 1.19 Other | | 0.3088 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309804 ave 309804 max 309804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309804 Ave neighs/atom = 154.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469776967781, Press = 1.20357933450183 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 267.07347 -7686.9521 0 -7617.9427 1129.3922 24135.603 131000 273.96747 -7688.497 0 -7617.7063 -2145.9762 24181.631 Loop time of 152.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.233 hours/ns, 6.577 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.42 | 149.42 | 149.42 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65912 | 0.65912 | 0.65912 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.7466 | 1.7466 | 1.7466 | 0.0 | 1.15 Other | | 0.219 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307659 ave 307659 max 307659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307659 Ave neighs/atom = 153.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488408261387, Press = 0.317194112160081 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 273.96747 -7688.497 0 -7617.7063 -2145.9762 24181.631 132000 275.53373 -7686.2881 0 -7615.0927 578.66229 24148.189 Loop time of 151.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.218 hours/ns, 6.580 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.79 | 149.79 | 149.79 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52409 | 0.52409 | 0.52409 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3572 | 1.3572 | 1.3572 | 0.0 | 0.89 Other | | 0.3129 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306686 ave 306686 max 306686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306686 Ave neighs/atom = 153.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496944463041, Press = 0.166046830894634 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 275.53373 -7686.2881 0 -7615.0927 578.66229 24148.189 133000 263.12894 -7687.5786 0 -7619.5885 659.14798 24141.299 Loop time of 156.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.372 hours/ns, 6.405 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.78 | 153.78 | 153.78 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78133 | 0.78133 | 0.78133 | 0.0 | 0.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4252 | 1.4252 | 1.4252 | 0.0 | 0.91 Other | | 0.15 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307844 ave 307844 max 307844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307844 Ave neighs/atom = 153.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505790965406, Press = 0.423791869629457 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 263.12894 -7687.5786 0 -7619.5885 659.14798 24141.299 134000 270.78873 -7686.7222 0 -7616.7529 -1029.0716 24169.208 Loop time of 149.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.488 hours/ns, 6.695 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.83 | 146.83 | 146.83 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69908 | 0.69908 | 0.69908 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.409 | 1.409 | 1.409 | 0.0 | 0.94 Other | | 0.4189 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307199 ave 307199 max 307199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307199 Ave neighs/atom = 153.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.516431767818, Press = 0.167088333934833 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 270.78873 -7686.7222 0 -7616.7529 -1029.0716 24169.208 135000 266.62176 -7685.5523 0 -7616.6596 1649.7577 24131.645 Loop time of 140.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.002 hours/ns, 7.122 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.28 | 138.28 | 138.28 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42771 | 0.42771 | 0.42771 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4805 | 1.4805 | 1.4805 | 0.0 | 1.05 Other | | 0.2195 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306550 ave 306550 max 306550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306550 Ave neighs/atom = 153.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521058531632, Press = -0.0354502404002362 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 266.62176 -7685.5523 0 -7616.6596 1649.7577 24131.645 136000 268.89055 -7688.8309 0 -7619.352 1649.0022 24124.103 Loop time of 140.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.954 hours/ns, 7.131 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.49 | 137.49 | 137.49 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33432 | 0.33432 | 0.33432 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.1077 | 2.1077 | 2.1077 | 0.0 | 1.50 Other | | 0.2984 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6202 ave 6202 max 6202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308614 ave 308614 max 308614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308614 Ave neighs/atom = 154.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.536322916715, Press = 0.80204450534516 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 268.89055 -7688.8309 0 -7619.352 1649.0022 24124.103 137000 265.86306 -7688.6954 0 -7619.9988 -2097.816 24179.791 Loop time of 158.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.543 ns/day, 44.159 hours/ns, 6.290 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.81 | 156.81 | 156.81 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65513 | 0.65513 | 0.65513 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1.301 | 1.301 | 1.301 | 0.0 | 0.82 Other | | 0.2105 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309028 ave 309028 max 309028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309028 Ave neighs/atom = 154.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.524734292017, Press = 0.356417351895157 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 265.86306 -7688.6954 0 -7619.9988 -2097.816 24179.791 138000 276.79662 -7690.4306 0 -7618.9088 -152.33826 24149.076 Loop time of 170.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.321 hours/ns, 5.870 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.6 | 167.6 | 167.6 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87463 | 0.87463 | 0.87463 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.6654 | 1.6654 | 1.6654 | 0.0 | 0.98 Other | | 0.219 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306434 ave 306434 max 306434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306434 Ave neighs/atom = 153.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521222621109, Press = -0.0140108085575179 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 276.79662 -7690.4306 0 -7618.9088 -152.33826 24149.076 139000 276.40458 -7686.3035 0 -7614.8831 932.87371 24141.754 Loop time of 173.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.179 hours/ns, 5.766 timesteps/s 31.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.15 | 171.15 | 171.15 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6756 | 0.6756 | 0.6756 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3293 | 1.3293 | 1.3293 | 0.0 | 0.77 Other | | 0.2885 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308228 ave 308228 max 308228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308228 Ave neighs/atom = 154.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.528934572192, Press = 0.30732677038679 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 276.40458 -7686.3035 0 -7614.8831 932.87371 24141.754 140000 273.86262 -7688.4756 0 -7617.7119 -74.448214 24152.149 Loop time of 169.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.218 hours/ns, 5.883 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.76 | 167.76 | 167.76 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69213 | 0.69213 | 0.69213 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4034 | 1.4034 | 1.4034 | 0.0 | 0.83 Other | | 0.129 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307597 ave 307597 max 307597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307597 Ave neighs/atom = 153.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515180841839, Press = 0.425594909626085 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 273.86262 -7688.4756 0 -7617.7119 -74.448214 24152.149 141000 268.3011 -7687.8175 0 -7618.4909 -252.43293 24154.48 Loop time of 171.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.534 hours/ns, 5.844 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.87 | 168.87 | 168.87 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65515 | 0.65515 | 0.65515 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1294 | 1.1294 | 1.1294 | 0.0 | 0.66 Other | | 0.4706 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306717 ave 306717 max 306717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306717 Ave neighs/atom = 153.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501247911343, Press = 0.175374774294233 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 268.3011 -7687.8175 0 -7618.4909 -252.43293 24154.48 142000 276.53114 -7688.1008 0 -7616.6476 1688.9952 24124.699 Loop time of 161.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.980 hours/ns, 6.176 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.49 | 159.49 | 159.49 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66253 | 0.66253 | 0.66253 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3317 | 1.3317 | 1.3317 | 0.0 | 0.82 Other | | 0.4382 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308314 ave 308314 max 308314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308314 Ave neighs/atom = 154.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492409870752, Press = 0.118881108868266 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 276.53114 -7688.1008 0 -7616.6476 1688.9952 24124.699 143000 273.75368 -7689.3739 0 -7618.6384 797.458 24136.214 Loop time of 158.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.546 ns/day, 43.960 hours/ns, 6.319 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.16 | 156.16 | 156.16 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0183 | 1.0183 | 1.0183 | 0.0 | 0.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0454 | 1.0454 | 1.0454 | 0.0 | 0.66 Other | | 0.03485 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309525 ave 309525 max 309525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309525 Ave neighs/atom = 154.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480064962284, Press = 0.908640020293628 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 273.75368 -7689.3739 0 -7618.6384 797.458 24136.214 144000 277.82794 -7686.3545 0 -7614.5662 -2533.3391 24193.232 Loop time of 161.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.853 hours/ns, 6.193 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.4 | 158.4 | 158.4 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9521 | 0.9521 | 0.9521 | 0.0 | 0.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9065 | 1.9065 | 1.9065 | 0.0 | 1.18 Other | | 0.2143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307748 ave 307748 max 307748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307748 Ave neighs/atom = 153.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.481693616369, Press = 0.238682955142042 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 277.82794 -7686.3545 0 -7614.5662 -2533.3391 24193.232 145000 272.80885 -7689.7175 0 -7619.2261 312.66955 24142.785 Loop time of 149.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.642 hours/ns, 6.671 timesteps/s 36.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.97 | 147.97 | 147.97 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32193 | 0.32193 | 0.32193 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1965 | 1.1965 | 1.1965 | 0.0 | 0.80 Other | | 0.4184 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306042 ave 306042 max 306042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306042 Ave neighs/atom = 153.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492704577178, Press = 0.11125094502306 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 272.80885 -7689.7175 0 -7619.2261 312.66955 24142.785 146000 272.99989 -7687.4863 0 -7616.9456 603.0412 24143.358 Loop time of 157.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.789 hours/ns, 6.343 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.32 | 155.32 | 155.32 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50521 | 0.50521 | 0.50521 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7318 | 1.7318 | 1.7318 | 0.0 | 1.10 Other | | 0.08398 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308317 ave 308317 max 308317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308317 Ave neighs/atom = 154.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489951566355, Press = 0.346238146543094 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 272.99989 -7687.4863 0 -7616.9456 603.0412 24143.358 147000 273.31228 -7689.0294 0 -7618.4079 -1131.8192 24162.705 Loop time of 153.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.615 hours/ns, 6.518 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.79 | 150.79 | 150.79 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63892 | 0.63892 | 0.63892 | 0.0 | 0.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6234 | 1.6234 | 1.6234 | 0.0 | 1.06 Other | | 0.3582 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307547 ave 307547 max 307547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307547 Ave neighs/atom = 153.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467980773254, Press = 0.325917110081955 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 273.31228 -7689.0294 0 -7618.4079 -1131.8192 24162.705 148000 270.66368 -7688.1299 0 -7618.1928 -145.13552 24151.15 Loop time of 154.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.875 hours/ns, 6.479 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.85 | 151.85 | 151.85 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9349 | 0.9349 | 0.9349 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.419 | 1.419 | 1.419 | 0.0 | 0.92 Other | | 0.1489 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308034 ave 308034 max 308034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308034 Ave neighs/atom = 154.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463324136117, Press = -0.385416741298059 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 270.66368 -7688.1299 0 -7618.1928 -145.13552 24151.15 149000 279.46631 -7688.4176 0 -7616.206 2978.9072 24107.082 Loop time of 146.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.591 ns/day, 40.621 hours/ns, 6.838 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.11 | 144.11 | 144.11 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48423 | 0.48423 | 0.48423 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.2921 | 1.2921 | 1.2921 | 0.0 | 0.88 Other | | 0.3451 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308528 ave 308528 max 308528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308528 Ave neighs/atom = 154.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445945626295, Press = 0.487896665158448 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 279.46631 -7688.4176 0 -7616.206 2978.9072 24107.082 150000 270.25477 -7687.3109 0 -7617.4795 -1251.0815 24169.249 Loop time of 152.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.485 hours/ns, 6.538 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.2 | 150.2 | 150.2 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59347 | 0.59347 | 0.59347 | 0.0 | 0.39 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 1.8752 | 1.8752 | 1.8752 | 0.0 | 1.23 Other | | 0.283 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309253 ave 309253 max 309253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309253 Ave neighs/atom = 154.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443463162462, Press = 0.422318418651365 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 270.25477 -7687.3109 0 -7617.4795 -1251.0815 24169.249 151000 265.13442 -7688.8658 0 -7620.3574 77.899194 24146.398 Loop time of 146.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.747 hours/ns, 6.817 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.03 | 144.03 | 144.03 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51325 | 0.51325 | 0.51325 | 0.0 | 0.35 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 1.9098 | 1.9098 | 1.9098 | 0.0 | 1.30 Other | | 0.2386 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6019 ave 6019 max 6019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307030 ave 307030 max 307030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307030 Ave neighs/atom = 153.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429305616777, Press = 0.0317391373922965 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 265.13442 -7688.8658 0 -7620.3574 77.899194 24146.398 152000 266.33761 -7687.3375 0 -7618.5183 1927.5463 24122.265 Loop time of 148.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.219 hours/ns, 6.739 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.65 | 145.65 | 145.65 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79293 | 0.79293 | 0.79293 | 0.0 | 0.53 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6628 | 1.6628 | 1.6628 | 0.0 | 1.12 Other | | 0.2878 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308453 ave 308453 max 308453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308453 Ave neighs/atom = 154.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431637972467, Press = 0.436939100426991 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 266.33761 -7687.3375 0 -7618.5183 1927.5463 24122.265 153000 274.87976 -7686.7975 0 -7615.771 -3589.3478 24208.246 Loop time of 144.844 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.234 hours/ns, 6.904 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.72 | 142.72 | 142.72 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34277 | 0.34277 | 0.34277 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5105 | 1.5105 | 1.5105 | 0.0 | 1.04 Other | | 0.2719 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308867 ave 308867 max 308867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308867 Ave neighs/atom = 154.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43912325597, Press = 0.698202663812726 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 274.87976 -7686.7975 0 -7615.771 -3589.3478 24208.246 154000 273.20365 -7689.8609 0 -7619.2675 -1961.1775 24174.991 Loop time of 146.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.733 hours/ns, 6.819 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.45 | 144.45 | 144.45 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53146 | 0.53146 | 0.53146 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3543 | 1.3543 | 1.3543 | 0.0 | 0.92 Other | | 0.3042 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304771 ave 304771 max 304771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304771 Ave neighs/atom = 152.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452081278342, Press = -0.254583251243598 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 273.20365 -7689.8609 0 -7619.2675 -1961.1775 24174.991 155000 276.78384 -7688.1907 0 -7616.6722 1983.8601 24123.753 Loop time of 153.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.604 hours/ns, 6.520 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.23 | 151.23 | 151.23 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58215 | 0.58215 | 0.58215 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.1665 | 1.1665 | 1.1665 | 0.0 | 0.76 Other | | 0.3935 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307170 ave 307170 max 307170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307170 Ave neighs/atom = 153.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451222557694, Press = 0.316731239837295 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 276.78384 -7688.1907 0 -7616.6722 1983.8601 24123.753 156000 269.57052 -7688.6752 0 -7619.0206 -620.36181 24158.629 Loop time of 149.962 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.656 hours/ns, 6.668 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.86 | 147.86 | 147.86 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6348 | 0.6348 | 0.6348 | 0.0 | 0.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2485 | 1.2485 | 1.2485 | 0.0 | 0.83 Other | | 0.2144 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308332 ave 308332 max 308332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308332 Ave neighs/atom = 154.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449481377059, Press = 0.616962833639539 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 269.57052 -7688.6752 0 -7619.0206 -620.36181 24158.629 157000 270.14166 -7686.6809 0 -7616.8787 -1061.8086 24170.031 Loop time of 139.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.883 hours/ns, 7.144 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.96 | 137.96 | 137.96 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31641 | 0.31641 | 0.31641 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3394 | 1.3394 | 1.3394 | 0.0 | 0.96 Other | | 0.3649 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306919 ave 306919 max 306919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306919 Ave neighs/atom = 153.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431017523866, Press = 0.112623898848997 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 270.14166 -7686.6809 0 -7616.8787 -1061.8086 24170.031 158000 269.69229 -7690.2767 0 -7620.5906 2357.768 24112.611 Loop time of 149.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.603 hours/ns, 6.677 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.7 | 147.7 | 147.7 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73944 | 0.73944 | 0.73944 | 0.0 | 0.49 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.87002 | 0.87002 | 0.87002 | 0.0 | 0.58 Other | | 0.4629 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306916 ave 306916 max 306916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306916 Ave neighs/atom = 153.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422214024021, Press = 0.0952596538702314 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 269.69229 -7690.2767 0 -7620.5906 2357.768 24112.611 159000 271.02745 -7688.0456 0 -7618.0145 875.03285 24138.339 Loop time of 137.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.121 hours/ns, 7.287 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.36 | 134.36 | 134.36 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83305 | 0.83305 | 0.83305 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.8219 | 1.8219 | 1.8219 | 0.0 | 1.33 Other | | 0.2183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309426 ave 309426 max 309426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309426 Ave neighs/atom = 154.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41842084171, Press = 1.11078994881666 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 271.02745 -7688.0456 0 -7618.0145 875.03285 24138.339 160000 280.64229 -7686.2066 0 -7613.6911 -2454.3552 24191.875 Loop time of 140.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.967 hours/ns, 7.129 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.59 | 138.59 | 138.59 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43089 | 0.43089 | 0.43089 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0076 | 1.0076 | 1.0076 | 0.0 | 0.72 Other | | 0.2549 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307406 ave 307406 max 307406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307406 Ave neighs/atom = 153.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426700218198, Press = 0.253449932271337 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 280.64229 -7686.2066 0 -7613.6911 -2454.3552 24191.875 161000 273.62234 -7686.8849 0 -7616.1833 967.68181 24139.724 Loop time of 144.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.151 hours/ns, 6.918 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.39 | 142.39 | 142.39 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47462 | 0.47462 | 0.47462 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.5027 | 1.5027 | 1.5027 | 0.0 | 1.04 Other | | 0.1775 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034 ave 6034 max 6034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306127 ave 306127 max 306127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306127 Ave neighs/atom = 153.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427947546111, Press = 0.102003762575057 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 273.62234 -7686.8849 0 -7616.1833 967.68181 24139.724 162000 269.72449 -7689.4144 0 -7619.72 929.06744 24131.939 Loop time of 148.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.150 hours/ns, 6.750 timesteps/s 36.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.21 | 145.21 | 145.21 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.935 | 0.935 | 0.935 | 0.0 | 0.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2285 | 1.2285 | 1.2285 | 0.0 | 0.83 Other | | 0.7642 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308146 ave 308146 max 308146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308146 Ave neighs/atom = 154.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424738998769, Press = 0.599226504739884 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 269.72449 -7689.4144 0 -7619.72 929.06744 24131.939 163000 275.58099 -7685.7312 0 -7614.5235 -1079.3425 24171.579 Loop time of 146.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.590 ns/day, 40.670 hours/ns, 6.830 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.3 | 144.3 | 144.3 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29985 | 0.29985 | 0.29985 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5567 | 1.5567 | 1.5567 | 0.0 | 1.06 Other | | 0.2589 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308930 ave 308930 max 308930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308930 Ave neighs/atom = 154.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430656597443, Press = 0.287819165320906 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 275.58099 -7685.7312 0 -7614.5235 -1079.3425 24171.579 164000 271.9128 -7686.665 0 -7616.4052 -18.041499 24155.678 Loop time of 134.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.641 ns/day, 37.424 hours/ns, 7.423 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.78 | 131.78 | 131.78 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.876 | 0.876 | 0.876 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7697 | 1.7697 | 1.7697 | 0.0 | 1.31 Other | | 0.2952 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306751 ave 306751 max 306751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306751 Ave neighs/atom = 153.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426772108006, Press = -0.183360232384674 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 271.9128 -7686.665 0 -7616.4052 -18.041499 24155.678 165000 272.47701 -7689.6609 0 -7619.2553 2829.0591 24105.46 Loop time of 129.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.063 hours/ns, 7.703 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.66 | 127.66 | 127.66 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57066 | 0.57066 | 0.57066 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4487 | 1.4487 | 1.4487 | 0.0 | 1.12 Other | | 0.1488 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171 ave 6171 max 6171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307049 ave 307049 max 307049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307049 Ave neighs/atom = 153.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422550525496, Press = 0.529468172627095 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 272.47701 -7689.6609 0 -7619.2553 2829.0591 24105.46 166000 271.28508 -7685.6139 0 -7615.5163 -910.455 24170.894 Loop time of 127.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.469 hours/ns, 7.832 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.48 | 126.48 | 126.48 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42621 | 0.42621 | 0.42621 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.7416 | 0.7416 | 0.7416 | 0.0 | 0.58 Other | | 0.04313 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309278 ave 309278 max 309278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309278 Ave neighs/atom = 154.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421992192304, Press = 0.555087988390443 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 271.28508 -7685.6139 0 -7615.5163 -910.455 24170.894 167000 272.45192 -7688.3118 0 -7617.9126 -1204.9678 24168.988 Loop time of 131.528 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.536 hours/ns, 7.603 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.71 | 129.71 | 129.71 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55908 | 0.55908 | 0.55908 | 0.0 | 0.43 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1504 | 1.1504 | 1.1504 | 0.0 | 0.87 Other | | 0.1043 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306301 ave 306301 max 306301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306301 Ave neighs/atom = 153.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416702879249, Press = 0.135116920630552 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 272.45192 -7688.3118 0 -7617.9126 -1204.9678 24168.988 168000 270.21983 -7687.3734 0 -7617.5511 590.83119 24143.403 Loop time of 130.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.132 hours/ns, 7.688 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.12 | 128.12 | 128.12 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33623 | 0.33623 | 0.33623 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2975 | 1.2975 | 1.2975 | 0.0 | 1.00 Other | | 0.3164 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306898 ave 306898 max 306898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306898 Ave neighs/atom = 153.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41935599468, Press = 0.19334101541238 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 270.21983 -7687.3734 0 -7617.5511 590.83119 24143.403 169000 281.52329 -7690.0069 0 -7617.2638 53.405105 24148.483 Loop time of 133.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.083 hours/ns, 7.491 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52842 | 0.52842 | 0.52842 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2822 | 1.2822 | 1.2822 | 0.0 | 0.96 Other | | 0.4454 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307623 ave 307623 max 307623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307623 Ave neighs/atom = 153.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407701289726, Press = 0.303062390641363 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 281.52329 -7690.0069 0 -7617.2638 53.405105 24148.483 170000 270.56338 -7690.997 0 -7621.0858 -498.66705 24152.614 Loop time of 133.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.072 hours/ns, 7.493 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.79 | 131.79 | 131.79 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5274 | 0.5274 | 0.5274 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.97857 | 0.97857 | 0.97857 | 0.0 | 0.73 Other | | 0.161 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307628 ave 307628 max 307628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307628 Ave neighs/atom = 153.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395600311044, Press = 0.400682454098379 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 270.56338 -7690.997 0 -7621.0858 -498.66705 24152.614 171000 272.56602 -7687.1117 0 -7616.6831 -1471.3367 24174.207 Loop time of 127.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.340 hours/ns, 7.860 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.9 | 124.9 | 124.9 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4424 | 0.4424 | 0.4424 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6354 | 1.6354 | 1.6354 | 0.0 | 1.29 Other | | 0.2465 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307758 ave 307758 max 307758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307758 Ave neighs/atom = 153.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39028854474, Press = 0.0738048119172052 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 272.56602 -7687.1117 0 -7616.6831 -1471.3367 24174.207 172000 279.96974 -7687.9028 0 -7615.5611 4731.2795 24083.707 Loop time of 126.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.109 hours/ns, 7.912 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.49 | 124.49 | 124.49 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2094 | 0.2094 | 0.2094 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.671 | 1.671 | 1.671 | 0.0 | 1.32 Other | | 0.01833 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307056 ave 307056 max 307056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307056 Ave neighs/atom = 153.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391958277529, Press = 0.0215067092877933 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 279.96974 -7687.9028 0 -7615.5611 4731.2795 24083.707 173000 278.13573 -7689.0192 0 -7617.1514 579.84713 24142.498 Loop time of 119.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.721 ns/day, 33.297 hours/ns, 8.343 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.36 | 118.36 | 118.36 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31205 | 0.31205 | 0.31205 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.97838 | 0.97838 | 0.97838 | 0.0 | 0.82 Other | | 0.2181 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310347 ave 310347 max 310347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310347 Ave neighs/atom = 155.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389732376186, Press = 0.784504635376446 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 278.13573 -7689.0192 0 -7617.1514 579.84713 24142.498 174000 268.82068 -7688.2008 0 -7618.74 -2005.4292 24179.306 Loop time of 125.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.687 ns/day, 34.949 hours/ns, 7.948 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.13 | 124.13 | 124.13 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63223 | 0.63223 | 0.63223 | 0.0 | 0.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.82481 | 0.82481 | 0.82481 | 0.0 | 0.66 Other | | 0.2348 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307979 ave 307979 max 307979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307979 Ave neighs/atom = 153.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388767924793, Press = 0.265811801697714 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 268.82068 -7688.2008 0 -7618.74 -2005.4292 24179.306 175000 279.68108 -7687.5411 0 -7615.274 881.70802 24141.886 Loop time of 117.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.737 ns/day, 32.568 hours/ns, 8.529 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.43 | 115.43 | 115.43 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53764 | 0.53764 | 0.53764 | 0.0 | 0.46 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.1075 | 1.1075 | 1.1075 | 0.0 | 0.94 Other | | 0.1652 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307190 ave 307190 max 307190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307190 Ave neighs/atom = 153.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387216840979, Press = 0.20117072369726 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 279.68108 -7687.5411 0 -7615.274 881.70802 24141.886 176000 272.38131 -7688.4505 0 -7618.0696 919.32033 24136.37 Loop time of 118.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.731 ns/day, 32.816 hours/ns, 8.465 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.3 | 116.3 | 116.3 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45089 | 0.45089 | 0.45089 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1377 | 1.1377 | 1.1377 | 0.0 | 0.96 Other | | 0.2506 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307600 ave 307600 max 307600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307600 Ave neighs/atom = 153.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389684502988, Press = 0.401902839493841 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 272.38131 -7688.4505 0 -7618.0696 919.32033 24136.37 177000 278.12457 -7688.6351 0 -7616.7702 -2662.2156 24189.242 Loop time of 116.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.740 ns/day, 32.428 hours/ns, 8.566 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.17 | 115.17 | 115.17 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27924 | 0.27924 | 0.27924 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.1895 | 1.1895 | 1.1895 | 0.0 | 1.02 Other | | 0.1039 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307988 ave 307988 max 307988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307988 Ave neighs/atom = 153.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396361029361, Press = 0.4719414642617 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 278.12457 -7688.6351 0 -7616.7702 -2662.2156 24189.242 178000 271.65578 -7687.8689 0 -7617.6754 -1355.0792 24171.42 Loop time of 116.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.744 ns/day, 32.279 hours/ns, 8.605 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 114.34 | 114.34 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40712 | 0.40712 | 0.40712 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.0312 | 1.0312 | 1.0312 | 0.0 | 0.89 Other | | 0.4217 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306683 ave 306683 max 306683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306683 Ave neighs/atom = 153.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393228231078, Press = -0.260597603007654 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 271.65578 -7687.8689 0 -7617.6754 -1355.0792 24171.42 179000 272.36999 -7689.0025 0 -7618.6245 1989.8315 24118.211 Loop time of 115.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.111 hours/ns, 8.651 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.21 | 113.21 | 113.21 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67467 | 0.67467 | 0.67467 | 0.0 | 0.58 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3734 | 1.3734 | 1.3734 | 0.0 | 1.19 Other | | 0.3358 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306323 ave 306323 max 306323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306323 Ave neighs/atom = 153.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391562048392, Press = 0.306740588823006 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 272.36999 -7689.0025 0 -7618.6245 1989.8315 24118.211 180000 266.82418 -7688.5311 0 -7619.5861 494.03264 24139.145 Loop time of 117.745 on 1 procs for 1000 steps with 2000 atoms Performance: 0.734 ns/day, 32.707 hours/ns, 8.493 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.8 | 115.8 | 115.8 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52855 | 0.52855 | 0.52855 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1162 | 1.1162 | 1.1162 | 0.0 | 0.95 Other | | 0.3017 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309138 ave 309138 max 309138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309138 Ave neighs/atom = 154.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39715800315, Press = 0.508229831143384 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 266.82418 -7688.5311 0 -7619.5861 494.03264 24139.145 181000 276.90411 -7690.7444 0 -7619.1949 -1348.567 24165.806 Loop time of 118.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.730 ns/day, 32.894 hours/ns, 8.445 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.94 | 116.94 | 116.94 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40222 | 0.40222 | 0.40222 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.037 | 1.037 | 1.037 | 0.0 | 0.88 Other | | 0.03467 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309155 ave 309155 max 309155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309155 Ave neighs/atom = 154.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402869965072, Press = 0.283917879495417 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 276.90411 -7690.7444 0 -7619.1949 -1348.567 24165.806 182000 271.88505 -7687.9743 0 -7617.7216 643.2733 24140.838 Loop time of 114.471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.797 hours/ns, 8.736 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.33 | 112.33 | 112.33 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54145 | 0.54145 | 0.54145 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3675 | 1.3675 | 1.3675 | 0.0 | 1.19 Other | | 0.2354 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307641 ave 307641 max 307641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307641 Ave neighs/atom = 153.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404940775093, Press = 0.0678062087453188 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 271.88505 -7687.9743 0 -7617.7216 643.2733 24140.838 183000 267.57553 -7688.9428 0 -7619.8036 2240.8773 24116.055 Loop time of 114.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.683 hours/ns, 8.767 timesteps/s 47.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.18 | 112.18 | 112.18 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51298 | 0.51298 | 0.51298 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0685 | 1.0685 | 1.0685 | 0.0 | 0.94 Other | | 0.2995 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307880 ave 307880 max 307880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307880 Ave neighs/atom = 153.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401973365229, Press = 0.453895156055694 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 267.57553 -7688.9428 0 -7619.8036 2240.8773 24116.055 184000 283.14749 -7689.8412 0 -7616.6784 -2319.2206 24183.721 Loop time of 113.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.600 hours/ns, 8.791 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.58 | 111.58 | 111.58 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63463 | 0.63463 | 0.63463 | 0.0 | 0.56 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.4152 | 1.4152 | 1.4152 | 0.0 | 1.24 Other | | 0.1243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6192 ave 6192 max 6192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309505 ave 309505 max 309505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309505 Ave neighs/atom = 154.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396062254376, Press = 0.604823776633843 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 283.14749 -7689.8412 0 -7616.6784 -2319.2206 24183.721 185000 267.66377 -7690.0144 0 -7620.8525 -1433.5858 24167.077 Loop time of 110.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.570 hours/ns, 9.087 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.27 | 108.27 | 108.27 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25439 | 0.25439 | 0.25439 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2104 | 1.2104 | 1.2104 | 0.0 | 1.10 Other | | 0.3194 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6029 ave 6029 max 6029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306364 ave 306364 max 306364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306364 Ave neighs/atom = 153.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390877589794, Press = 0.0612897688568349 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 267.66377 -7690.0144 0 -7620.8525 -1433.5858 24167.077 186000 276.68019 -7688.5577 0 -7617.066 1766.7281 24126.037 Loop time of 105.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.264 hours/ns, 9.492 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.5 | 103.5 | 103.5 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37428 | 0.37428 | 0.37428 | 0.0 | 0.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1.2748 | 1.2748 | 1.2748 | 0.0 | 1.21 Other | | 0.2018 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306921 ave 306921 max 306921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306921 Ave neighs/atom = 153.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378006777233, Press = 0.182736407149871 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 276.68019 -7688.5577 0 -7617.066 1766.7281 24126.037 187000 272.91288 -7688.7573 0 -7618.2391 96.438999 24147.475 Loop time of 107.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.735 hours/ns, 9.342 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.94 | 104.94 | 104.94 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29777 | 0.29777 | 0.29777 | 0.0 | 0.28 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5877 | 1.5877 | 1.5877 | 0.0 | 1.48 Other | | 0.2258 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145 ave 6145 max 6145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308626 ave 308626 max 308626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308626 Ave neighs/atom = 154.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370374835151, Press = 0.590997616970335 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 272.91288 -7688.7573 0 -7618.2391 96.438999 24147.475 188000 269.19079 -7689.696 0 -7620.1395 -1487.1126 24167.904 Loop time of 109.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.398 hours/ns, 9.138 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.91 | 107.91 | 107.91 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58681 | 0.58681 | 0.58681 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.76816 | 0.76816 | 0.76816 | 0.0 | 0.70 Other | | 0.169 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308263 ave 308263 max 308263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308263 Ave neighs/atom = 154.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371787910794, Press = 0.272218382872081 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 269.19079 -7689.696 0 -7620.1395 -1487.1126 24167.904 189000 281.80108 -7686.6548 0 -7613.8399 441.69761 24148.912 Loop time of 106.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.667 hours/ns, 9.363 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.13 | 105.13 | 105.13 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50834 | 0.50834 | 0.50834 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 1.0165 | 1.0165 | 1.0165 | 0.0 | 0.95 Other | | 0.1445 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307164 ave 307164 max 307164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307164 Ave neighs/atom = 153.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378561770671, Press = 0.00310578425673219 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 281.80108 -7686.6548 0 -7613.8399 441.69761 24148.912 190000 264.49117 -7688.2265 0 -7619.8844 2379.1147 24114.706 Loop time of 122.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.707 ns/day, 33.947 hours/ns, 8.183 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.17 | 120.17 | 120.17 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51503 | 0.51503 | 0.51503 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1574 | 1.1574 | 1.1574 | 0.0 | 0.95 Other | | 0.3649 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307491 ave 307491 max 307491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307491 Ave neighs/atom = 153.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379530690902, Press = 0.629611525110041 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 264.49117 -7688.2265 0 -7619.8844 2379.1147 24114.706 191000 272.38302 -7687.7291 0 -7617.3477 -3091.5394 24198.831 Loop time of 135.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.635 ns/day, 37.772 hours/ns, 7.354 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.14 | 134.14 | 134.14 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44107 | 0.44107 | 0.44107 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.253 | 1.253 | 1.253 | 0.0 | 0.92 Other | | 0.1494 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6173 ave 6173 max 6173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309344 ave 309344 max 309344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309344 Ave neighs/atom = 154.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376124873148, Press = 0.511872466733821 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 272.38302 -7687.7291 0 -7617.3477 -3091.5394 24198.831 192000 270.98862 -7688.8467 0 -7618.8257 -1154.4475 24167.424 Loop time of 135.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.539 hours/ns, 7.400 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.02 | 133.02 | 133.02 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34851 | 0.34851 | 0.34851 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.2559 | 1.2559 | 1.2559 | 0.0 | 0.93 Other | | 0.5161 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305066 ave 305066 max 305066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305066 Ave neighs/atom = 152.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380186461872, Press = 0.0358272567159935 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 270.98862 -7688.8467 0 -7618.8257 -1154.4475 24167.424 193000 266.9447 -7689.1606 0 -7620.1845 1416.6318 24127.746 Loop time of 139.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.719 hours/ns, 7.174 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.02 | 137.02 | 137.02 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.7949 | 1.7949 | 1.7949 | 0.0 | 1.29 Other | | 0.3939 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305909 ave 305909 max 305909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305909 Ave neighs/atom = 152.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382149891766, Press = 0.33468974610996 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 266.9447 -7689.1606 0 -7620.1845 1416.6318 24127.746 194000 274.02701 -7687.0205 0 -7616.2143 -298.13063 24160.157 Loop time of 136.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.633 ns/day, 37.937 hours/ns, 7.322 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.47 | 134.47 | 134.47 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78846 | 0.78846 | 0.78846 | 0.0 | 0.58 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.98556 | 0.98556 | 0.98556 | 0.0 | 0.72 Other | | 0.3257 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308584 ave 308584 max 308584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308584 Ave neighs/atom = 154.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371874661657, Press = 0.461741875522827 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 274.02701 -7687.0205 0 -7616.2143 -298.13063 24160.157 195000 265.9291 -7689.6471 0 -7620.9334 -1938.4995 24175.438 Loop time of 136.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.634 ns/day, 37.879 hours/ns, 7.333 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.37 | 134.37 | 134.37 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56711 | 0.56711 | 0.56711 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.1902 | 1.1902 | 1.1902 | 0.0 | 0.87 Other | | 0.2432 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306440 ave 306440 max 306440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306440 Ave neighs/atom = 153.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359471032227, Press = 0.117131814119648 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 265.9291 -7689.6471 0 -7620.9334 -1938.4995 24175.438 196000 275.23905 -7689.448 0 -7618.3287 3444.8055 24097.98 Loop time of 137.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.628 ns/day, 38.189 hours/ns, 7.274 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.21 | 135.21 | 135.21 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38232 | 0.38232 | 0.38232 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.5059 | 1.5059 | 1.5059 | 0.0 | 1.10 Other | | 0.3816 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6069 ave 6069 max 6069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306428 ave 306428 max 306428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306428 Ave neighs/atom = 153.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358388581734, Press = 0.0233531000723434 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 275.23905 -7689.448 0 -7618.3287 3444.8055 24097.98 197000 276.65719 -7687.9384 0 -7616.4527 931.79172 24139.911 Loop time of 137.029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.064 hours/ns, 7.298 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.85 | 134.85 | 134.85 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58107 | 0.58107 | 0.58107 | 0.0 | 0.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1041 | 1.1041 | 1.1041 | 0.0 | 0.81 Other | | 0.4917 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186 ave 6186 max 6186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309372 ave 309372 max 309372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309372 Ave neighs/atom = 154.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353825412851, Press = 0.57773823735511 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 276.65719 -7687.9384 0 -7616.4527 931.79172 24139.911 198000 273.42251 -7689.8648 0 -7619.2148 -1388.2904 24168.734 Loop time of 140.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.938 hours/ns, 7.134 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.04 | 138.04 | 138.04 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45892 | 0.45892 | 0.45892 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2174 | 1.2174 | 1.2174 | 0.0 | 0.87 Other | | 0.4627 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307541 ave 307541 max 307541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307541 Ave neighs/atom = 153.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342029809234, Press = 0.22369860195792 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 273.42251 -7689.8648 0 -7619.2148 -1388.2904 24168.734 199000 286.12004 -7690.2698 0 -7616.339 542.84421 24141.909 Loop time of 134.276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.299 hours/ns, 7.447 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.25 | 132.25 | 132.25 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34484 | 0.34484 | 0.34484 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3941 | 1.3941 | 1.3941 | 0.0 | 1.04 Other | | 0.2877 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306455 ave 306455 max 306455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306455 Ave neighs/atom = 153.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329027313361, Press = 0.247997465734591 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 286.12004 -7690.2698 0 -7616.339 542.84421 24141.909 200000 269.84831 -7688.4702 0 -7618.7439 769.74316 24139.844 Loop time of 125.608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.688 ns/day, 34.891 hours/ns, 7.961 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.42 | 123.42 | 123.42 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25965 | 0.25965 | 0.25965 | 0.0 | 0.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.5379 | 1.5379 | 1.5379 | 0.0 | 1.22 Other | | 0.3935 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307943 ave 307943 max 307943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307943 Ave neighs/atom = 153.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.326742332942, Press = 0.549957626017799 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 269.84831 -7688.4702 0 -7618.7439 769.74316 24139.844 201000 270.39365 -7685.8594 0 -7615.9921 -3001.785 24201.972 Loop time of 123.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.304 hours/ns, 8.098 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.47 | 121.47 | 121.47 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34486 | 0.34486 | 0.34486 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.2353 | 1.2353 | 1.2353 | 0.0 | 1.00 Other | | 0.4424 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307632 ave 307632 max 307632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307632 Ave neighs/atom = 153.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333241139816, Press = 0.319718908496979 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 270.39365 -7685.8594 0 -7615.9921 -3001.785 24201.972 202000 273.71979 -7688.0226 0 -7617.2959 48.873495 24150.921 Loop time of 128.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.638 hours/ns, 7.794 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.64 | 126.64 | 126.64 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60531 | 0.60531 | 0.60531 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.86247 | 0.86247 | 0.86247 | 0.0 | 0.67 Other | | 0.19 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001 ave 6001 max 6001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304687 ave 304687 max 304687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304687 Ave neighs/atom = 152.344 Neighbor list builds = 0 Dangerous builds = 0 24151.006964651 ALL DONE Total wall time: 7:58:03